3-(4-chlorophenyl)sulfanyl-N-prop-2-enylpropanamide

C12H14ClNOS — CID 2270949

IUPAC3-(4-chlorophenyl)sulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNOS/c1-2-8-14-12(15)7-9-16-11-5-3-10(13)4-6-11/h2-6H,1,7-9H2,(H,14,15)
InChIKeyLNIAIEDVJKWFIA-UHFFFAOYSA-N
MW255.77 g/mol
LogP3.12
Rot. Bonds6

About 3-(4-chlorophenyl)sulfanyl-N-prop-2-enylpropanamide

3-(4-chlorophenyl)sulfanyl-N-prop-2-enylpropanamide (PubChem CID 2270949) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-prop-2-enylpropanamide
PubChem CID2270949
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNOS/c1-2-8-14-12(15)7-9-16-11-5-3-10(13)4-6-11/h2-6H,1,7-9H2,(H,14,15)
InChIKeyLNIAIEDVJKWFIA-UHFFFAOYSA-N
XLogP3.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-prop-2-enylpropanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-prop-2-enylpropanamide (CID 2270949) is 3-(4-chlorophenyl)sulfanyl-N-prop-2-enylpropanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-prop-2-enylpropanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-prop-2-enylpropanamide is C=CCNC(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-prop-2-enylpropanamide?
The InChIKey is LNIAIEDVJKWFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS/c1-2-8-14-12(15)7-9-16-11-5-3-10(13)4-6-11/h2-6H,1,7-9H2,(H,14,15).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-prop-2-enylpropanamide?
3-(4-chlorophenyl)sulfanyl-N-prop-2-enylpropanamide has a molecular weight of 255.77 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 2270949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).