2-phenylsulfanylcyclohexan-1-one

C12H14OS — CID 10867479

IUPAC2-phenylsulfanylcyclohexan-1-one
SMILESO=C1CCCCC1Sc1ccccc1
InChIInChI=1S/C12H14OS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-3,6-7,12H,4-5,8-9H2
InChIKeyRKYGZMWFURXDKP-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.29
Rot. Bonds2

About 2-phenylsulfanylcyclohexan-1-one

2-phenylsulfanylcyclohexan-1-one (PubChem CID 10867479) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-phenylsulfanylcyclohexan-1-one.

Molecular Properties

Compound Name2-phenylsulfanylcyclohexan-1-one
PubChem CID10867479
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name2-phenylsulfanylcyclohexan-1-one
SMILESO=C1CCCCC1Sc1ccccc1
InChIInChI=1S/C12H14OS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-3,6-7,12H,4-5,8-9H2
InChIKeyRKYGZMWFURXDKP-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,1-Trifluoro-3-(phenylsulfanyl)propan-2-one
CID 13537623
3-Phenylthiopropan-2-one
CID 247129
(4-Fluorophenylthio)propan-2-one
CID 2737496
S~1~,S~6~-Diphenyl hexanebis(thioate)
CID 223603
2-(Phenylsulfonyl)cyclohexanone
CID 357759
1-S,2-S-diphenyl ethanebis(thioate)
CID 18471933
Phenylthiobenzoquinone
CID 345329
4-(Phenylsulfanyl)but-3-en-2-one
CID 6269152
2-(Phenylthio)cyclododecanone
CID 317517
5-Benzenesulfonylpentan-2-one
CID 345621
1,3-Bis(phenylsulfanyl)propan-2-one
CID 2320201
4-(Phenylsulfanyl)butan-2-one
CID 239872

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylcyclohexan-1-one?
The IUPAC name of 2-phenylsulfanylcyclohexan-1-one (CID 10867479) is 2-phenylsulfanylcyclohexan-1-one.
What is the SMILES notation for 2-phenylsulfanylcyclohexan-1-one?
The canonical SMILES for 2-phenylsulfanylcyclohexan-1-one is O=C1CCCCC1Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanylcyclohexan-1-one?
The InChIKey is RKYGZMWFURXDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-3,6-7,12H,4-5,8-9H2.
What are the key properties of 2-phenylsulfanylcyclohexan-1-one?
2-phenylsulfanylcyclohexan-1-one has a molecular weight of 206.31 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylcyclohexan-1-one is sourced from PubChem (CID 10867479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).