(4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one

C12H11F3O2S — CID 10934699

IUPAC(4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
SMILESCc1ccc(S[C@H]2CC(=O)O[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2S/c1-7-2-4-8(5-3-7)18-9-6-10(16)17-11(9)12(13,14)15/h2-5,9,11H,6H2,1H3/t9-,11+/m0/s1
InChIKeyWQKKYWCEVHFPEL-GXSJLCMTSA-N
MW276.28 g/mol
LogP3.33
Rot. Bonds2

About (4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one

(4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one (PubChem CID 10934699) has the molecular formula C12H11F3O2S and a molecular weight of 276.28 g/mol. Its IUPAC name is (4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
PubChem CID10934699
Molecular FormulaC12H11F3O2S
Molecular Weight276.28 g/mol
Exact Mass276.04
IUPAC Name(4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
SMILESCc1ccc(S[C@H]2CC(=O)O[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2S/c1-7-2-4-8(5-3-7)18-9-6-10(16)17-11(9)12(13,14)15/h2-5,9,11H,6H2,1H3/t9-,11+/m0/s1
InChIKeyWQKKYWCEVHFPEL-GXSJLCMTSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
14738-27-3
CID 271492
Ethyl 3-((4-methylphenyl)thio)propionate
CID 3020476
(4-Trifluoromethyl-phenylsulfanyl)-acetic acid ethyl ester
CID 58198439
(4S,5R)-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one
CID 10613632
(4R,5R)-3,3-dichloro-4-(1,1-difluoroethyl)-5-(4-methylphenyl)sulfanyloxolan-2-one
CID 10617173
(4S,5R)-3,3-dichloro-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one
CID 10666325
(4R,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)oxolan-2-one
CID 10807449
[[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate
CID 134916301
[(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate
CID 154712955
Methyl 3-((4-trifluoromethylphenyl)thio)propanoate
CID 163359750
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one?
The IUPAC name of (4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one (CID 10934699) is (4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one.
What is the SMILES notation for (4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one?
The canonical SMILES for (4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one is Cc1ccc(S[C@H]2CC(=O)O[C@H]2C(F)(F)F)cc1.
What is the InChIKey of (4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one?
The InChIKey is WQKKYWCEVHFPEL-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H11F3O2S/c1-7-2-4-8(5-3-7)18-9-6-10(16)17-11(9)12(13,14)15/h2-5,9,11H,6H2,1H3/t9-,11+/m0/s1.
What are the key properties of (4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one?
(4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one has a molecular weight of 276.28 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one is sourced from PubChem (CID 10934699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).