N-[2-(1-chloroethyl)phenyl]-2-(thian-4-yl)acetamide

C15H20ClNOS — CID 83137934

IUPACN-[2-(1-chloroethyl)phenyl]-2-(thian-4-yl)acetamide
SMILESCC(Cl)c1ccccc1NC(=O)CC1CCSCC1
InChIInChI=1S/C15H20ClNOS/c1-11(16)13-4-2-3-5-14(13)17-15(18)10-12-6-8-19-9-7-12/h2-5,11-12H,6-10H2,1H3,(H,17,18)
InChIKeyOKPJWADMQOULQA-UHFFFAOYSA-N
MW297.85 g/mol
LogP4.46
Rot. Bonds4

About N-[2-(1-chloroethyl)phenyl]-2-(thian-4-yl)acetamide

N-[2-(1-chloroethyl)phenyl]-2-(thian-4-yl)acetamide (PubChem CID 83137934) has the molecular formula C15H20ClNOS and a molecular weight of 297.85 g/mol. Its IUPAC name is N-[2-(1-chloroethyl)phenyl]-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(1-chloroethyl)phenyl]-2-(thian-4-yl)acetamide
PubChem CID83137934
Molecular FormulaC15H20ClNOS
Molecular Weight297.85 g/mol
Exact Mass297.10
IUPAC NameN-[2-(1-chloroethyl)phenyl]-2-(thian-4-yl)acetamide
SMILESCC(Cl)c1ccccc1NC(=O)CC1CCSCC1
InChIInChI=1S/C15H20ClNOS/c1-11(16)13-4-2-3-5-14(13)17-15(18)10-12-6-8-19-9-7-12/h2-5,11-12H,6-10H2,1H3,(H,17,18)
InChIKeyOKPJWADMQOULQA-UHFFFAOYSA-N
XLogP4.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-chloroethyl)phenyl]-2-(oxolan-2-yl)acetamide
CID 114304745
2-cyclohexyl-N-[2-[1-(methylamino)ethyl]phenyl]acetamide
CID 43507911
2-cyclopropyl-N-[2-[1-(propylamino)ethyl]phenyl]acetamide
CID 55031756
N-[2-(1-chloroethyl)phenyl]cyclobutanecarboxamide
CID 114304919
N-[2-(1-chloroethyl)phenyl]hexanamide
CID 114304795
N-(2-amino-4-chlorophenyl)-2-(thian-4-yl)acetamide
CID 83145566
N-[2-(1-chloroethyl)phenyl]-2-methylcyclopentane-1-carboxamide
CID 107184100
N-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide
CID 83138099
N-[2-(1-chloroethyl)phenyl]-2-methylbutanamide
CID 114304941
N-[2-(1-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 114304921
N-(6-chloro-2-pyridinyl)-2-(thian-4-yl)acetamide
CID 115700351
4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 83144754

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-chloroethyl)phenyl]-2-(thian-4-yl)acetamide?
The IUPAC name of N-[2-(1-chloroethyl)phenyl]-2-(thian-4-yl)acetamide (CID 83137934) is N-[2-(1-chloroethyl)phenyl]-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-[2-(1-chloroethyl)phenyl]-2-(thian-4-yl)acetamide?
The canonical SMILES for N-[2-(1-chloroethyl)phenyl]-2-(thian-4-yl)acetamide is CC(Cl)c1ccccc1NC(=O)CC1CCSCC1.
What is the InChIKey of N-[2-(1-chloroethyl)phenyl]-2-(thian-4-yl)acetamide?
The InChIKey is OKPJWADMQOULQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNOS/c1-11(16)13-4-2-3-5-14(13)17-15(18)10-12-6-8-19-9-7-12/h2-5,11-12H,6-10H2,1H3,(H,17,18).
What are the key properties of N-[2-(1-chloroethyl)phenyl]-2-(thian-4-yl)acetamide?
N-[2-(1-chloroethyl)phenyl]-2-(thian-4-yl)acetamide has a molecular weight of 297.85 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-chloroethyl)phenyl]-2-(thian-4-yl)acetamide is sourced from PubChem (CID 83137934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).