({4-[Bis(2-chloroethyl)amino]phenyl}sulfanyl)acetic acid
Basic information
- CAS
70629-22-0- Standard SMILES
O=C(O)CSc1ccc(N(CCCl)CCCl)cc1- InChIKey
QXXXYCVOJSTZFX-UHFFFAOYSA-N- Molecular formula
- C12H15Cl2NO2S
- Average molar mass
- 308.2 g/mol
- Monoisotopic mass
- 307.0200553
Names & identifiers
- Preferred name
- ({4-[Bis(2-chloroethyl)amino]phenyl}sulfanyl)acetic acid
- IUPAC
- 2-[4-[bis(2-chloroethyl)amino]phenyl]sulfanylacetic acid
Names & synonyms
70629-22-0({4-[bis(2-chloroethyl)amino]phenyl}sulfanyl)acetic acidNSC56890SCHEMBL11516102SCHEMBL11516108DTXSID00288609NSC-56890
Database identifiers
- CAS
70629-22-0- PubChem CID
- 245192
- DTXSID
DTXSID00288609
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 65.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 242
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Compound notes
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