3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide

C12H14ClNOS — CID 169456060

IUPAC3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide
SMILESO=C(CCCl)Nc1ccc(C=CCS)cc1
InChIInChI=1S/C12H14ClNOS/c13-8-7-12(15)14-11-5-3-10(4-6-11)2-1-9-16/h1-6,16H,7-9H2,(H,14,15)
InChIKeyOTBZGVYJYBWEFG-UHFFFAOYSA-N
MW255.77 g/mol
LogP3.20
Rot. Bonds5

About 3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide

3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide (PubChem CID 169456060) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is 3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide
PubChem CID169456060
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide
SMILESO=C(CCCl)Nc1ccc(C=CCS)cc1
InChIInChI=1S/C12H14ClNOS/c13-8-7-12(15)14-11-5-3-10(4-6-11)2-1-9-16/h1-6,16H,7-9H2,(H,14,15)
InChIKeyOTBZGVYJYBWEFG-UHFFFAOYSA-N
XLogP3.20
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide
CID 169476328
N-[4-(4-bromobut-1-enyl)phenyl]-3-chloropropanamide
CID 170498333
N-[4-(4-aminobut-1-enyl)phenyl]-3-chloropropanamide
CID 170487803
ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate
CID 170797033
N-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide
CID 170500064
N-[4-(4-chlorobut-1-enyl)phenyl]acetamide
CID 170499596
3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide
CID 171875024
3-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 110480815
(E)-N-[4-(chloromethyl)phenyl]-7-phenylhept-6-enamide
CID 174957132
(E)-3-[4-(3-sulfanylprop-1-enyl)phenyl]prop-2-enoic acid
CID 169455690
N,N'-bis(4-ethenylphenyl)butanediamide
CID 12519604
N-(4-formylphenyl)butanamide
CID 14471017

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide?
The IUPAC name of 3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide (CID 169456060) is 3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide.
What is the SMILES notation for 3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide?
The canonical SMILES for 3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide is O=C(CCCl)Nc1ccc(C=CCS)cc1.
What is the InChIKey of 3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide?
The InChIKey is OTBZGVYJYBWEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS/c13-8-7-12(15)14-11-5-3-10(4-6-11)2-1-9-16/h1-6,16H,7-9H2,(H,14,15).
What are the key properties of 3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide?
3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide has a molecular weight of 255.77 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide is sourced from PubChem (CID 169456060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).