S-(4-methylphenyl) 2-(oxolan-2-yl)ethanethioate

C13H16O2S — CID 176913745

IUPACS-(4-methylphenyl) 2-(oxolan-2-yl)ethanethioate
SMILESCc1ccc(SC(=O)CC2CCCO2)cc1
InChIInChI=1S/C13H16O2S/c1-10-4-6-12(7-5-10)16-13(14)9-11-3-2-8-15-11/h4-7,11H,2-3,8-9H2,1H3
InChIKeyZNIAKOAREZGPTI-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.18
Rot. Bonds3

About S-(4-methylphenyl) 2-(oxolan-2-yl)ethanethioate

S-(4-methylphenyl) 2-(oxolan-2-yl)ethanethioate (PubChem CID 176913745) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-(oxolan-2-yl)ethanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-(oxolan-2-yl)ethanethioate
PubChem CID176913745
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC NameS-(4-methylphenyl) 2-(oxolan-2-yl)ethanethioate
SMILESCc1ccc(SC(=O)CC2CCCO2)cc1
InChIInChI=1S/C13H16O2S/c1-10-4-6-12(7-5-10)16-13(14)9-11-3-2-8-15-11/h4-7,11H,2-3,8-9H2,1H3
InChIKeyZNIAKOAREZGPTI-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
(r,s)-5-p-Tolylsulfanylmethyl-dihydro-furan-2-one
CID 13800925
3,5-Dimethoxy-2,2-dimethyl-6-(4-tolyl-thio)hexanal
CID 21606405
Acetic acid 1-(p-tolylsulfanylcarbonyl)-butyl ester
CID 24972414
5-p-Tolylthio-4-methoxypentan-2-one
CID 13353868
Jxvgzykzvwoheq-kolcdficsa-
CID 10881933
(4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 10934699
(4S,5R)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 10967764
(4R,5S)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one
CID 11045625
(4S,5R)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one
CID 13123123
(4R,5S)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one
CID 13123124
(5S)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one
CID 13758394

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2-(oxolan-2-yl)ethanethioate?
The IUPAC name of S-(4-methylphenyl) 2-(oxolan-2-yl)ethanethioate (CID 176913745) is S-(4-methylphenyl) 2-(oxolan-2-yl)ethanethioate.
What is the SMILES notation for S-(4-methylphenyl) 2-(oxolan-2-yl)ethanethioate?
The canonical SMILES for S-(4-methylphenyl) 2-(oxolan-2-yl)ethanethioate is Cc1ccc(SC(=O)CC2CCCO2)cc1.
What is the InChIKey of S-(4-methylphenyl) 2-(oxolan-2-yl)ethanethioate?
The InChIKey is ZNIAKOAREZGPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-10-4-6-12(7-5-10)16-13(14)9-11-3-2-8-15-11/h4-7,11H,2-3,8-9H2,1H3.
What are the key properties of S-(4-methylphenyl) 2-(oxolan-2-yl)ethanethioate?
S-(4-methylphenyl) 2-(oxolan-2-yl)ethanethioate has a molecular weight of 236.34 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2-(oxolan-2-yl)ethanethioate is sourced from PubChem (CID 176913745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).