(2S,3R)-2-(3,7-dimethyloctyl)-2-methyl-3-(phenylsulfanylmethyl)oxirane

C20H32OS — CID 134881675

IUPAC(2S,3R)-2-(3,7-dimethyloctyl)-2-methyl-3-(phenylsulfanylmethyl)oxirane
SMILESCC(C)CCCC(C)CC[C@]1(C)O[C@H]1CSc1ccccc1
InChIInChI=1S/C20H32OS/c1-16(2)9-8-10-17(3)13-14-20(4)19(21-20)15-22-18-11-6-5-7-12-18/h5-7,11-12,16-17,19H,8-10,13-15H2,1-4H3/t17?,19-,20-/m0/s1
InChIKeyUNTUICCIZNBEHC-MFUMQWNRSA-N
MW320.54 g/mol
LogP6.18
Rot. Bonds10

About (2S,3R)-2-(3,7-dimethyloctyl)-2-methyl-3-(phenylsulfanylmethyl)oxirane

(2S,3R)-2-(3,7-dimethyloctyl)-2-methyl-3-(phenylsulfanylmethyl)oxirane (PubChem CID 134881675) has the molecular formula C20H32OS and a molecular weight of 320.54 g/mol. Its IUPAC name is (2S,3R)-2-(3,7-dimethyloctyl)-2-methyl-3-(phenylsulfanylmethyl)oxirane.

Molecular Properties

Compound Name(2S,3R)-2-(3,7-dimethyloctyl)-2-methyl-3-(phenylsulfanylmethyl)oxirane
PubChem CID134881675
Molecular FormulaC20H32OS
Molecular Weight320.54 g/mol
Exact Mass320.22
IUPAC Name(2S,3R)-2-(3,7-dimethyloctyl)-2-methyl-3-(phenylsulfanylmethyl)oxirane
SMILESCC(C)CCCC(C)CC[C@]1(C)O[C@H]1CSc1ccccc1
InChIInChI=1S/C20H32OS/c1-16(2)9-8-10-17(3)13-14-20(4)19(21-20)15-22-18-11-6-5-7-12-18/h5-7,11-12,16-17,19H,8-10,13-15H2,1-4H3/t17?,19-,20-/m0/s1
InChIKeyUNTUICCIZNBEHC-MFUMQWNRSA-N
XLogP6.18
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.54
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Phenylsulfanyl-1-oxaspiro[5.5]undecane
CID 15456622
(1S,4S,6R)-1-methyl-4-phenylsulfanyl-7-oxabicyclo[4.1.0]heptane
CID 154716659
(3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane
CID 174062837
Oxirane, 2,2-dimethyl-3-[3,7-dimethyl-9-(phenylthio)-3,7-nonadienyl]
CID 5367552
(2S,3R)-2-methyl-2-(4-methylpent-3-enyl)-3-(phenylsulfanylmethyl)oxirane
CID 11118886
(2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane
CID 11276103
2-(1-Phenylsulfanylcyclohexyl)oxolane
CID 11425510
[(1-Methoxypentadecyl)sulfanyl]benzene
CID 13215949
(1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol
CID 13394954
(2R,3R)-2-decyl-3-(5-methylhexyl)-2-(4-methylphenyl)sulfinyloxirane
CID 14025357
(2R,3S)-6-(benzenesulfonyl)-2-[(2S)-butan-2-yl]-3-methyloxane
CID 14608964
(2S,3R)-2-pent-4-enyl-3-(phenylsulfanylmethyl)oxirane
CID 15032882

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(3,7-dimethyloctyl)-2-methyl-3-(phenylsulfanylmethyl)oxirane?
The IUPAC name of (2S,3R)-2-(3,7-dimethyloctyl)-2-methyl-3-(phenylsulfanylmethyl)oxirane (CID 134881675) is (2S,3R)-2-(3,7-dimethyloctyl)-2-methyl-3-(phenylsulfanylmethyl)oxirane.
What is the SMILES notation for (2S,3R)-2-(3,7-dimethyloctyl)-2-methyl-3-(phenylsulfanylmethyl)oxirane?
The canonical SMILES for (2S,3R)-2-(3,7-dimethyloctyl)-2-methyl-3-(phenylsulfanylmethyl)oxirane is CC(C)CCCC(C)CC[C@]1(C)O[C@H]1CSc1ccccc1.
What is the InChIKey of (2S,3R)-2-(3,7-dimethyloctyl)-2-methyl-3-(phenylsulfanylmethyl)oxirane?
The InChIKey is UNTUICCIZNBEHC-MFUMQWNRSA-N. The full InChI is InChI=1S/C20H32OS/c1-16(2)9-8-10-17(3)13-14-20(4)19(21-20)15-22-18-11-6-5-7-12-18/h5-7,11-12,16-17,19H,8-10,13-15H2,1-4H3/t17?,19-,20-/m0/s1.
What are the key properties of (2S,3R)-2-(3,7-dimethyloctyl)-2-methyl-3-(phenylsulfanylmethyl)oxirane?
(2S,3R)-2-(3,7-dimethyloctyl)-2-methyl-3-(phenylsulfanylmethyl)oxirane has a molecular weight of 320.54 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(3,7-dimethyloctyl)-2-methyl-3-(phenylsulfanylmethyl)oxirane is sourced from PubChem (CID 134881675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).