(2S,3R)-2-methyl-2-(4-methylpent-3-enyl)-3-(phenylsulfanylmethyl)oxirane

C16H22OS — CID 11118886

IUPAC(2S,3R)-2-methyl-2-(4-methylpent-3-enyl)-3-(phenylsulfanylmethyl)oxirane
SMILESCC(C)=CCC[C@]1(C)O[C@H]1CSc1ccccc1
InChIInChI=1S/C16H22OS/c1-13(2)8-7-11-16(3)15(17-16)12-18-14-9-5-4-6-10-14/h4-6,8-10,15H,7,11-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyHCXJECMZYXLFDJ-HOTGVXAUSA-N
MW262.42 g/mol
LogP4.68
Rot. Bonds6

About (2S,3R)-2-methyl-2-(4-methylpent-3-enyl)-3-(phenylsulfanylmethyl)oxirane

(2S,3R)-2-methyl-2-(4-methylpent-3-enyl)-3-(phenylsulfanylmethyl)oxirane (PubChem CID 11118886) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is (2S,3R)-2-methyl-2-(4-methylpent-3-enyl)-3-(phenylsulfanylmethyl)oxirane.

Molecular Properties

Compound Name(2S,3R)-2-methyl-2-(4-methylpent-3-enyl)-3-(phenylsulfanylmethyl)oxirane
PubChem CID11118886
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name(2S,3R)-2-methyl-2-(4-methylpent-3-enyl)-3-(phenylsulfanylmethyl)oxirane
SMILESCC(C)=CCC[C@]1(C)O[C@H]1CSc1ccccc1
InChIInChI=1S/C16H22OS/c1-13(2)8-7-11-16(3)15(17-16)12-18-14-9-5-4-6-10-14/h4-6,8-10,15H,7,11-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyHCXJECMZYXLFDJ-HOTGVXAUSA-N
XLogP4.68
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-((Phenylsulfanyl)methyl)oxirane
CID 11094998
1-Butoxy-2-phenylmercaptoethane
CID 271491
4-Methyl-2-(phenylthio)tetrahydro-2H-pyran
CID 361775
3,5-Dimethyl-2-pentan-2-yl-4-phenylsulfanyl-2,3-dihydrofuran
CID 21581409
2-(4-Methylphenyl)sulfanyloxane
CID 10104512
(2S)-1-phenylthio-2,3-epoxypropane
CID 12347320
(1S,4S,6R)-1-methyl-4-phenylsulfanyl-7-oxabicyclo[4.1.0]heptane
CID 154716659
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
Oxirane,2-dimethyl-3-[(phenylsulfinyl)methyl]-
CID 324696
(Phenylthio)acetic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester
CID 531227

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-2-(4-methylpent-3-enyl)-3-(phenylsulfanylmethyl)oxirane?
The IUPAC name of (2S,3R)-2-methyl-2-(4-methylpent-3-enyl)-3-(phenylsulfanylmethyl)oxirane (CID 11118886) is (2S,3R)-2-methyl-2-(4-methylpent-3-enyl)-3-(phenylsulfanylmethyl)oxirane.
What is the SMILES notation for (2S,3R)-2-methyl-2-(4-methylpent-3-enyl)-3-(phenylsulfanylmethyl)oxirane?
The canonical SMILES for (2S,3R)-2-methyl-2-(4-methylpent-3-enyl)-3-(phenylsulfanylmethyl)oxirane is CC(C)=CCC[C@]1(C)O[C@H]1CSc1ccccc1.
What is the InChIKey of (2S,3R)-2-methyl-2-(4-methylpent-3-enyl)-3-(phenylsulfanylmethyl)oxirane?
The InChIKey is HCXJECMZYXLFDJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H22OS/c1-13(2)8-7-11-16(3)15(17-16)12-18-14-9-5-4-6-10-14/h4-6,8-10,15H,7,11-12H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of (2S,3R)-2-methyl-2-(4-methylpent-3-enyl)-3-(phenylsulfanylmethyl)oxirane?
(2S,3R)-2-methyl-2-(4-methylpent-3-enyl)-3-(phenylsulfanylmethyl)oxirane has a molecular weight of 262.42 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-2-(4-methylpent-3-enyl)-3-(phenylsulfanylmethyl)oxirane is sourced from PubChem (CID 11118886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).