2-[(4-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide

C12H14ClNOS — CID 2272461

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNOS/c1-2-7-14-12(15)9-16-8-10-3-5-11(13)6-4-10/h2-6H,1,7-9H2,(H,14,15)
InChIKeyWQEOMNXPVDNZGD-UHFFFAOYSA-N
MW255.77 g/mol
LogP2.88
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide

2-[(4-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide (PubChem CID 2272461) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide
PubChem CID2272461
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNOS/c1-2-7-14-12(15)9-16-8-10-3-5-11(13)6-4-10/h2-6H,1,7-9H2,(H,14,15)
InChIKeyWQEOMNXPVDNZGD-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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 2-[(4-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide (CID 2272461) is 2-[(4-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide?
The InChIKey is WQEOMNXPVDNZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS/c1-2-7-14-12(15)9-16-8-10-3-5-11(13)6-4-10/h2-6H,1,7-9H2,(H,14,15).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide has a molecular weight of 255.77 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 2272461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).