S-[4-[bis(2-chloroethyl)amino]phenyl] ethanethioate

C12H15Cl2NOS — CID 15180

IUPACS-[4-[bis(2-chloroethyl)amino]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C12H15Cl2NOS/c1-10(16)17-12-4-2-11(3-5-12)15(8-6-13)9-7-14/h2-5H,6-9H2,1H3
InChIKeyGVROKRSHIHCKSO-UHFFFAOYSA-N
MW292.23 g/mol
LogP3.61
Rot. Bonds6

About S-[4-[bis(2-chloroethyl)amino]phenyl] ethanethioate

S-[4-[bis(2-chloroethyl)amino]phenyl] ethanethioate (PubChem CID 15180) has the molecular formula C12H15Cl2NOS and a molecular weight of 292.23 g/mol. Its IUPAC name is S-[4-[bis(2-chloroethyl)amino]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[bis(2-chloroethyl)amino]phenyl] ethanethioate
PubChem CID15180
Molecular FormulaC12H15Cl2NOS
Molecular Weight292.23 g/mol
Exact Mass291.03
IUPAC NameS-[4-[bis(2-chloroethyl)amino]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C12H15Cl2NOS/c1-10(16)17-12-4-2-11(3-5-12)15(8-6-13)9-7-14/h2-5H,6-9H2,1H3
InChIKeyGVROKRSHIHCKSO-UHFFFAOYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[4-[bis(2-chloroethyl)amino]phenyl] ethanethioate?
The IUPAC name of S-[4-[bis(2-chloroethyl)amino]phenyl] ethanethioate (CID 15180) is S-[4-[bis(2-chloroethyl)amino]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[bis(2-chloroethyl)amino]phenyl] ethanethioate?
The canonical SMILES for S-[4-[bis(2-chloroethyl)amino]phenyl] ethanethioate is CC(=O)Sc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of S-[4-[bis(2-chloroethyl)amino]phenyl] ethanethioate?
The InChIKey is GVROKRSHIHCKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NOS/c1-10(16)17-12-4-2-11(3-5-12)15(8-6-13)9-7-14/h2-5H,6-9H2,1H3.
What are the key properties of S-[4-[bis(2-chloroethyl)amino]phenyl] ethanethioate?
S-[4-[bis(2-chloroethyl)amino]phenyl] ethanethioate has a molecular weight of 292.23 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[bis(2-chloroethyl)amino]phenyl] ethanethioate is sourced from PubChem (CID 15180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).