(3R,4S)-2,2,4-trimethyl-3-phenylsulfanyloxolane

C13H18OS — CID 10537021

IUPAC(3R,4S)-2,2,4-trimethyl-3-phenylsulfanyloxolane
SMILESC[C@H]1COC(C)(C)[C@@H]1Sc1ccccc1
InChIInChI=1S/C13H18OS/c1-10-9-14-13(2,3)12(10)15-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-,12+/m0/s1
InChIKeySVROZSAMLASBOG-CMPLNLGQSA-N
MW222.35 g/mol
LogP3.59
Rot. Bonds2

About (3R,4S)-2,2,4-trimethyl-3-phenylsulfanyloxolane

(3R,4S)-2,2,4-trimethyl-3-phenylsulfanyloxolane (PubChem CID 10537021) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is (3R,4S)-2,2,4-trimethyl-3-phenylsulfanyloxolane.

Molecular Properties

Compound Name(3R,4S)-2,2,4-trimethyl-3-phenylsulfanyloxolane
PubChem CID10537021
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name(3R,4S)-2,2,4-trimethyl-3-phenylsulfanyloxolane
SMILESC[C@H]1COC(C)(C)[C@@H]1Sc1ccccc1
InChIInChI=1S/C13H18OS/c1-10-9-14-13(2,3)12(10)15-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-,12+/m0/s1
InChIKeySVROZSAMLASBOG-CMPLNLGQSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,4S)-2,2,4-trimethyl-3-phenylsulfanyloxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Phenylthio)tetrahydrofuran
CID 361776
[(2-Ethoxyethyl)sulfanyl]benzene
CID 271506
1-(1-Butoxyethylsulfanyl)-4-fluorobenzene
CID 101898093
1-Butoxy-2-phenylmercaptoethane
CID 271491
4-Methyl-2-(phenylthio)tetrahydro-2H-pyran
CID 361775
2-[(Phenylsulfanyl)methyl]oxane
CID 13757446
3,5-Dimethyl-2-pentan-2-yl-4-phenylsulfanyl-2,3-dihydrofuran
CID 21581409
2-[(Phenylsulfanyl)methyl]tetrahydrofuran
CID 3337920
2-(Benzylsulfanylmethyl)oxolane
CID 126611605
4,4-Dimethyl-2-(phenylthio)tetrahydro-2H-pyran
CID 361777
2,2-Dimethyl-5-(phenylthio)tetrahydrofuran
CID 361780
2-Fluoro-4-methoxy-5,6-dimethyl-3-phenylsulfanyloxane
CID 18729283

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2,2,4-trimethyl-3-phenylsulfanyloxolane?
The IUPAC name of (3R,4S)-2,2,4-trimethyl-3-phenylsulfanyloxolane (CID 10537021) is (3R,4S)-2,2,4-trimethyl-3-phenylsulfanyloxolane.
What is the SMILES notation for (3R,4S)-2,2,4-trimethyl-3-phenylsulfanyloxolane?
The canonical SMILES for (3R,4S)-2,2,4-trimethyl-3-phenylsulfanyloxolane is C[C@H]1COC(C)(C)[C@@H]1Sc1ccccc1.
What is the InChIKey of (3R,4S)-2,2,4-trimethyl-3-phenylsulfanyloxolane?
The InChIKey is SVROZSAMLASBOG-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H18OS/c1-10-9-14-13(2,3)12(10)15-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-,12+/m0/s1.
What are the key properties of (3R,4S)-2,2,4-trimethyl-3-phenylsulfanyloxolane?
(3R,4S)-2,2,4-trimethyl-3-phenylsulfanyloxolane has a molecular weight of 222.35 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2,2,4-trimethyl-3-phenylsulfanyloxolane is sourced from PubChem (CID 10537021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).