(2R,3S)-2,3-dimethyl-2-(2-phenylsulfanylbut-3-enyl)oxirane

C14H18OS — CID 135037338

IUPAC(2R,3S)-2,3-dimethyl-2-(2-phenylsulfanylbut-3-enyl)oxirane
SMILESC=CC(C[C@@]1(C)O[C@H]1C)Sc1ccccc1
InChIInChI=1S/C14H18OS/c1-4-12(10-14(3)11(2)15-14)16-13-8-6-5-7-9-13/h4-9,11-12H,1,10H2,2-3H3/t11-,12?,14+/m0/s1
InChIKeyKHIMPRPINXKMMW-HFUMIRBISA-N
MW234.36 g/mol
LogP3.90
Rot. Bonds5

About (2R,3S)-2,3-dimethyl-2-(2-phenylsulfanylbut-3-enyl)oxirane

(2R,3S)-2,3-dimethyl-2-(2-phenylsulfanylbut-3-enyl)oxirane (PubChem CID 135037338) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is (2R,3S)-2,3-dimethyl-2-(2-phenylsulfanylbut-3-enyl)oxirane.

Molecular Properties

Compound Name(2R,3S)-2,3-dimethyl-2-(2-phenylsulfanylbut-3-enyl)oxirane
PubChem CID135037338
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name(2R,3S)-2,3-dimethyl-2-(2-phenylsulfanylbut-3-enyl)oxirane
SMILESC=CC(C[C@@]1(C)O[C@H]1C)Sc1ccccc1
InChIInChI=1S/C14H18OS/c1-4-12(10-14(3)11(2)15-14)16-13-8-6-5-7-9-13/h4-9,11-12H,1,10H2,2-3H3/t11-,12?,14+/m0/s1
InChIKeyKHIMPRPINXKMMW-HFUMIRBISA-N
XLogP3.90
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.90
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

[(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene
CID 10632029
(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane
CID 100944567
[(E)-2,4-bis(phenylsulfanyl)but-3-enyl]-trimethylsilane
CID 11405220
1-fluoropropan-2-ylsulfanylbenzene
CID 15563457
(2S,3S)-3-methyl-2-phenyl-2-prop-2-enyloxirane
CID 11367280
trimethyl-[2-(oxetan-3-yl)-1-phenylsulfanylethyl]silane
CID 15361583
N-methyl-4-phenylsulfanylhexa-1,5-dien-3-amine
CID 15414578
2,2-dimethyl-3-phenylsulfanyloxirane
CID 87987628
trans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-3,3-dimethylcyclohexan-1-ol
CID 11428732
(E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol
CID 11470099
(2R,3S)-2-phenylsulfanylhex-5-en-3-ol
CID 10679903
(E)-2-phenylsulfanylhex-4-enal
CID 12764507

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-dimethyl-2-(2-phenylsulfanylbut-3-enyl)oxirane?
The IUPAC name of (2R,3S)-2,3-dimethyl-2-(2-phenylsulfanylbut-3-enyl)oxirane (CID 135037338) is (2R,3S)-2,3-dimethyl-2-(2-phenylsulfanylbut-3-enyl)oxirane.
What is the SMILES notation for (2R,3S)-2,3-dimethyl-2-(2-phenylsulfanylbut-3-enyl)oxirane?
The canonical SMILES for (2R,3S)-2,3-dimethyl-2-(2-phenylsulfanylbut-3-enyl)oxirane is C=CC(C[C@@]1(C)O[C@H]1C)Sc1ccccc1.
What is the InChIKey of (2R,3S)-2,3-dimethyl-2-(2-phenylsulfanylbut-3-enyl)oxirane?
The InChIKey is KHIMPRPINXKMMW-HFUMIRBISA-N. The full InChI is InChI=1S/C14H18OS/c1-4-12(10-14(3)11(2)15-14)16-13-8-6-5-7-9-13/h4-9,11-12H,1,10H2,2-3H3/t11-,12?,14+/m0/s1.
What are the key properties of (2R,3S)-2,3-dimethyl-2-(2-phenylsulfanylbut-3-enyl)oxirane?
(2R,3S)-2,3-dimethyl-2-(2-phenylsulfanylbut-3-enyl)oxirane has a molecular weight of 234.36 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3-dimethyl-2-(2-phenylsulfanylbut-3-enyl)oxirane is sourced from PubChem (CID 135037338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).