3-(3-methylphenyl)sulfanylcyclopentan-1-one

C12H14OS — CID 64724457

IUPAC3-(3-methylphenyl)sulfanylcyclopentan-1-one
SMILESCc1cccc(SC2CCC(=O)C2)c1
InChIInChI=1S/C12H14OS/c1-9-3-2-4-11(7-9)14-12-6-5-10(13)8-12/h2-4,7,12H,5-6,8H2,1H3
InChIKeySXCWIOJKTYHWKM-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.21
Rot. Bonds2

About 3-(3-methylphenyl)sulfanylcyclopentan-1-one

3-(3-methylphenyl)sulfanylcyclopentan-1-one (PubChem CID 64724457) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-(3-methylphenyl)sulfanylcyclopentan-1-one.

Molecular Properties

Compound Name3-(3-methylphenyl)sulfanylcyclopentan-1-one
PubChem CID64724457
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name3-(3-methylphenyl)sulfanylcyclopentan-1-one
SMILESCc1cccc(SC2CCC(=O)C2)c1
InChIInChI=1S/C12H14OS/c1-9-3-2-4-11(7-9)14-12-6-5-10(13)8-12/h2-4,7,12H,5-6,8H2,1H3
InChIKeySXCWIOJKTYHWKM-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(Benzylthio)acetone
CID 82472
1,1,1-Trifluoro-3-(3-methylphenyl)sulfanylpropan-2-one
CID 66465190
3-[(2,5-Dimethylphenyl)sulfanyl]-1,1,1-trifluoropropan-2-one
CID 71340365
Benzene, 1-(ethylthio)-3-methyl-
CID 141922
2,3-Dihydro-1-benzothiepin-4(5H)-one
CID 12371621
3-(3,5-Dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 76327479
1,1,1-Trifluoro-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-one
CID 76334746
Benzene, 1-methyl-3-(2-propenylthio)-
CID 97311
S-(3-methylphenyl) ethanethioate
CID 14569453
1-[4-(Methylsulfanyl)phenyl]propan-2-one
CID 13457708
1-[2-(Methylsulfanyl)phenyl]propan-2-one
CID 11480815
3-(Benzylsulfanyl)pentane-2,4-dione
CID 75454473

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)sulfanylcyclopentan-1-one?
The IUPAC name of 3-(3-methylphenyl)sulfanylcyclopentan-1-one (CID 64724457) is 3-(3-methylphenyl)sulfanylcyclopentan-1-one.
What is the SMILES notation for 3-(3-methylphenyl)sulfanylcyclopentan-1-one?
The canonical SMILES for 3-(3-methylphenyl)sulfanylcyclopentan-1-one is Cc1cccc(SC2CCC(=O)C2)c1.
What is the InChIKey of 3-(3-methylphenyl)sulfanylcyclopentan-1-one?
The InChIKey is SXCWIOJKTYHWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-9-3-2-4-11(7-9)14-12-6-5-10(13)8-12/h2-4,7,12H,5-6,8H2,1H3.
What are the key properties of 3-(3-methylphenyl)sulfanylcyclopentan-1-one?
3-(3-methylphenyl)sulfanylcyclopentan-1-one has a molecular weight of 206.31 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)sulfanylcyclopentan-1-one is sourced from PubChem (CID 64724457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).