trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one

C15H20OS — CID 10377343

IUPACtrans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one
SMILESC[C@H]1CCCCC(=O)[C@H]1CSc1ccccc1
InChIInChI=1S/C15H20OS/c1-12-7-5-6-10-15(16)14(12)11-17-13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3/t12-,14-/m0/s1
InChIKeyWPDAZALPOKSFDE-JSGCOSHPSA-N
MW248.39 g/mol
LogP4.17
Rot. Bonds3

About trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one

trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one (PubChem CID 10377343) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one.

Molecular Properties

Compound Nametrans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one
PubChem CID10377343
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Nametrans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one
SMILESC[C@H]1CCCCC(=O)[C@H]1CSc1ccccc1
InChIInChI=1S/C15H20OS/c1-12-7-5-6-10-15(16)14(12)11-17-13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3/t12-,14-/m0/s1
InChIKeyWPDAZALPOKSFDE-JSGCOSHPSA-N
XLogP4.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(2R,3R)-3-ethenyl-2-(phenylsulfanylmethyl)cyclopentan-1-one
CID 10243046
(2R,5R,6R)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one
CID 101060438
1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate)
CID 102027936
trans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one
CID 25180218
(1R,2R,3S)-3-methyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol
CID 11644249
cyclopropylmethylsulfanylbenzene
CID 579222
2-[2,2-bis(phenylsulfanyl)ethyl]cyclohexan-1-one
CID 14967693
(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one
CID 102034821
1,3-dimethyl-4-(phenylsulfanylmethyl)pyrrolidine
CID 71221184
3-(phenylsulfanylmethyl)cyclobutan-1-one
CID 11148227
(2-methylcyclohexyl)sulfanylbenzene
CID 13479841
trans-(2S,3R)-2-(hydroxymethyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one
CID 102268225

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one?
The IUPAC name of trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one (CID 10377343) is trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one.
What is the SMILES notation for trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one?
The canonical SMILES for trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one is C[C@H]1CCCCC(=O)[C@H]1CSc1ccccc1.
What is the InChIKey of trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one?
The InChIKey is WPDAZALPOKSFDE-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H20OS/c1-12-7-5-6-10-15(16)14(12)11-17-13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3/t12-,14-/m0/s1.
What are the key properties of trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one?
trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one has a molecular weight of 248.39 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one is sourced from PubChem (CID 10377343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).