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

C12H14ClNOS — CID 78786831

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSCc1ccccc1Cl
InChIInChI=1S/C12H14ClNOS/c1-2-7-14-12(15)9-16-8-10-5-3-4-6-11(10)13/h2-6H,1,7-9H2,(H,14,15)
InChIKeyQSBPGHYKTWZPNT-UHFFFAOYSA-N
MW255.77 g/mol
LogP2.88
Rot. Bonds6

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

2-[(2-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide (PubChem CID 78786831) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide
PubChem CID78786831
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSCc1ccccc1Cl
InChIInChI=1S/C12H14ClNOS/c1-2-7-14-12(15)9-16-8-10-5-3-4-6-11(10)13/h2-6H,1,7-9H2,(H,14,15)
InChIKeyQSBPGHYKTWZPNT-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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Related Compounds

2-[(2-bromophenyl)methylsulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 3354065
N-butan-2-yl-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 2889769
2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
methyl 2-[(2-chlorophenyl)methyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]acetate
CID 60565505
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-cyclohexylsulfanylethyl)acetamide
CID 126033785
N'-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]benzohydrazide
CID 2221364
2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767479
N-[4-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methoxyacetamide
CID 38328922
2-(3-phenylpropylsulfanyl)-N-prop-2-enylacetamide
CID 78786828
2-(2-chlorophenoxy)-N'-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]acetohydrazide
CID 9321185
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]benzamide
CID 958766
2-[(2-chlorophenyl)methylsulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 17444380

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide (CID 78786831) is 2-[(2-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSCc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide?
The InChIKey is QSBPGHYKTWZPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS/c1-2-7-14-12(15)9-16-8-10-5-3-4-6-11(10)13/h2-6H,1,7-9H2,(H,14,15).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide?
2-[(2-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-[(2-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 78786831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).