3-phenylsulfanylcyclohexene-1-carboxamide

C13H15NOS — CID 144653767

IUPAC3-phenylsulfanylcyclohexene-1-carboxamide
SMILESNC(=O)C1=CC(Sc2ccccc2)CCC1
InChIInChI=1S/C13H15NOS/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-3,6-7,9,12H,4-5,8H2,(H2,14,15)
InChIKeyCHRFAWFEGZYFBE-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.74
Rot. Bonds3

About 3-phenylsulfanylcyclohexene-1-carboxamide

3-phenylsulfanylcyclohexene-1-carboxamide (PubChem CID 144653767) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-phenylsulfanylcyclohexene-1-carboxamide.

Molecular Properties

Compound Name3-phenylsulfanylcyclohexene-1-carboxamide
PubChem CID144653767
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name3-phenylsulfanylcyclohexene-1-carboxamide
SMILESNC(=O)C1=CC(Sc2ccccc2)CCC1
InChIInChI=1S/C13H15NOS/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-3,6-7,9,12H,4-5,8H2,(H2,14,15)
InChIKeyCHRFAWFEGZYFBE-UHFFFAOYSA-N
XLogP2.74
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 140622707
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3-(benzenesulfonyl)-2-methyl-5-phenylsulfanylcyclohept-3-en-1-ol
CID 121278390
trans-(1R,2R)-2-phenylsulfanylcyclopentan-1-amine
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cyclopropanecarboxylic acid;S-phenylthiohydroxylamine
CID 145374417
trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid
CID 130835680
S-phenyl cyclopentanecarbothioate
CID 14090314
4-oxo-3-phenylsulfanylcyclohexane-1-carboxylic acid
CID 20537056
(1R)-8-fluoro-6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 59378892
(3R)-3-phenylsulfanylcyclopentan-1-one
CID 71347132
[(Z)-(2-phenylsulfanylcyclopentylidene)methyl]sulfanylbenzene
CID 102010830
cis-(1S,3R)-3-phenylsulfanylcyclohexan-1-ol
CID 11117279

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylcyclohexene-1-carboxamide?
The IUPAC name of 3-phenylsulfanylcyclohexene-1-carboxamide (CID 144653767) is 3-phenylsulfanylcyclohexene-1-carboxamide.
What is the SMILES notation for 3-phenylsulfanylcyclohexene-1-carboxamide?
The canonical SMILES for 3-phenylsulfanylcyclohexene-1-carboxamide is NC(=O)C1=CC(Sc2ccccc2)CCC1.
What is the InChIKey of 3-phenylsulfanylcyclohexene-1-carboxamide?
The InChIKey is CHRFAWFEGZYFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-3,6-7,9,12H,4-5,8H2,(H2,14,15).
What are the key properties of 3-phenylsulfanylcyclohexene-1-carboxamide?
3-phenylsulfanylcyclohexene-1-carboxamide has a molecular weight of 233.34 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylcyclohexene-1-carboxamide is sourced from PubChem (CID 144653767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).