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

C14H18OS — CID 15032882

IUPAC(2S,3R)-2-pent-4-enyl-3-(phenylsulfanylmethyl)oxirane
SMILESC=CCCC[C@@H]1O[C@H]1CSc1ccccc1
InChIInChI=1S/C14H18OS/c1-2-3-5-10-13-14(15-13)11-16-12-8-6-4-7-9-12/h2,4,6-9,13-14H,1,3,5,10-11H2/t13-,14-/m0/s1
InChIKeyYNYIXRIHCYZZGT-KBPBESRZSA-N
MW234.36 g/mol
LogP3.90
Rot. Bonds7

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

(2S,3R)-2-pent-4-enyl-3-(phenylsulfanylmethyl)oxirane (PubChem CID 15032882) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is (2S,3R)-2-pent-4-enyl-3-(phenylsulfanylmethyl)oxirane.

Molecular Properties

Compound Name(2S,3R)-2-pent-4-enyl-3-(phenylsulfanylmethyl)oxirane
PubChem CID15032882
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name(2S,3R)-2-pent-4-enyl-3-(phenylsulfanylmethyl)oxirane
SMILESC=CCCC[C@@H]1O[C@H]1CSc1ccccc1
InChIInChI=1S/C14H18OS/c1-2-3-5-10-13-14(15-13)11-16-12-8-6-4-7-9-12/h2,4,6-9,13-14H,1,3,5,10-11H2/t13-,14-/m0/s1
InChIKeyYNYIXRIHCYZZGT-KBPBESRZSA-N
XLogP3.90
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
Tetrahydro-2-(phenylthio)-2H-pyran
CID 89408
2-(2-(Phenylsulfonyl)ethyl)oxirane
CID 11356304
2-[(Phenylsulfonyl)methyl]oxirane
CID 11356071
4-Fluorophenyl 2-oxiranylmethyl sulfide
CID 588223
2-(Phenylsulfanyl)cyclohexanol
CID 278135
2-(Phenylthio)tetrahydrofuran
CID 361776
(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
2-(Benzenesulfonyl)-3-propyloxirane
CID 14532897
[(2-Ethoxyethyl)sulfanyl]benzene
CID 271506
1-(Phenylsulfanyl)-2-octanol
CID 11276474
1-(1-Butoxyethylsulfanyl)-4-fluorobenzene
CID 101898093

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-pent-4-enyl-3-(phenylsulfanylmethyl)oxirane?
The IUPAC name of (2S,3R)-2-pent-4-enyl-3-(phenylsulfanylmethyl)oxirane (CID 15032882) is (2S,3R)-2-pent-4-enyl-3-(phenylsulfanylmethyl)oxirane.
What is the SMILES notation for (2S,3R)-2-pent-4-enyl-3-(phenylsulfanylmethyl)oxirane?
The canonical SMILES for (2S,3R)-2-pent-4-enyl-3-(phenylsulfanylmethyl)oxirane is C=CCCC[C@@H]1O[C@H]1CSc1ccccc1.
What is the InChIKey of (2S,3R)-2-pent-4-enyl-3-(phenylsulfanylmethyl)oxirane?
The InChIKey is YNYIXRIHCYZZGT-KBPBESRZSA-N. The full InChI is InChI=1S/C14H18OS/c1-2-3-5-10-13-14(15-13)11-16-12-8-6-4-7-9-12/h2,4,6-9,13-14H,1,3,5,10-11H2/t13-,14-/m0/s1.
What are the key properties of (2S,3R)-2-pent-4-enyl-3-(phenylsulfanylmethyl)oxirane?
(2S,3R)-2-pent-4-enyl-3-(phenylsulfanylmethyl)oxirane has a molecular weight of 234.36 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-pent-4-enyl-3-(phenylsulfanylmethyl)oxirane is sourced from PubChem (CID 15032882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).