3,3-bis(2-chloroethylsulfanyl)propanamide

C7H13Cl2NOS2 — CID 15322630

IUPAC3,3-bis(2-chloroethylsulfanyl)propanamide
SMILESNC(=O)CC(SCCCl)SCCCl
InChIInChI=1S/C7H13Cl2NOS2/c8-1-3-12-7(5-6(10)11)13-4-2-9/h7H,1-5H2,(H2,10,11)
InChIKeyZOYYVPFNLBFNOD-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.13
Rot. Bonds8

About 3,3-bis(2-chloroethylsulfanyl)propanamide

3,3-bis(2-chloroethylsulfanyl)propanamide (PubChem CID 15322630) has the molecular formula C7H13Cl2NOS2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 3,3-bis(2-chloroethylsulfanyl)propanamide.

Molecular Properties

Compound Name3,3-bis(2-chloroethylsulfanyl)propanamide
PubChem CID15322630
Molecular FormulaC7H13Cl2NOS2
Molecular Weight262.23 g/mol
Exact Mass260.98
IUPAC Name3,3-bis(2-chloroethylsulfanyl)propanamide
SMILESNC(=O)CC(SCCCl)SCCCl
InChIInChI=1S/C7H13Cl2NOS2/c8-1-3-12-7(5-6(10)11)13-4-2-9/h7H,1-5H2,(H2,10,11)
InChIKeyZOYYVPFNLBFNOD-UHFFFAOYSA-N
XLogP2.13
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid
CID 78061847
2-(aminomethyl)butanediamide
CID 20502890
3-sulfanylpentanediamide
CID 87903266
3-methylbutanamide
CID 87933309
3-(2-nitrosoethylsulfanyl)butanamide
CID 57277581
azanium 4-amino-2-(2-hydroxyethylsulfanyl)-4-oxobutanoate
CID 139722088
(3R)-4,4,4-trichloro-3-hydroxybutanamide
CID 54113467
5-methyl-3-(2-methylpropyl)hexanamide
CID 87709322
3-chloroheptanamide
CID 174735984
carbamic acid;2-chloroacetamide
CID 87428505
sodium;2-chloroacetamide;hydride
CID 175092720
3-methylsulfanyl-3-sulfanylpropanamide
CID 123924977

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2-chloroethylsulfanyl)propanamide?
The IUPAC name of 3,3-bis(2-chloroethylsulfanyl)propanamide (CID 15322630) is 3,3-bis(2-chloroethylsulfanyl)propanamide.
What is the SMILES notation for 3,3-bis(2-chloroethylsulfanyl)propanamide?
The canonical SMILES for 3,3-bis(2-chloroethylsulfanyl)propanamide is NC(=O)CC(SCCCl)SCCCl.
What is the InChIKey of 3,3-bis(2-chloroethylsulfanyl)propanamide?
The InChIKey is ZOYYVPFNLBFNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl2NOS2/c8-1-3-12-7(5-6(10)11)13-4-2-9/h7H,1-5H2,(H2,10,11).
What are the key properties of 3,3-bis(2-chloroethylsulfanyl)propanamide?
3,3-bis(2-chloroethylsulfanyl)propanamide has a molecular weight of 262.23 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2-chloroethylsulfanyl)propanamide is sourced from PubChem (CID 15322630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).