(2S,3R)-2-decyl-3-(3-methylbutylsulfanylmethyl)oxirane

C18H36OS — CID 71582856

IUPAC(2S,3R)-2-decyl-3-(3-methylbutylsulfanylmethyl)oxirane
SMILESCCCCCCCCCC[C@@H]1O[C@H]1CSCCC(C)C
InChIInChI=1S/C18H36OS/c1-4-5-6-7-8-9-10-11-12-17-18(19-17)15-20-14-13-16(2)3/h16-18H,4-15H2,1-3H3/t17-,18-/m0/s1
InChIKeySIFRJVJNLOVTFP-ROUUACIJSA-N
MW300.55 g/mol
LogP6.06
Rot. Bonds14

About (2S,3R)-2-decyl-3-(3-methylbutylsulfanylmethyl)oxirane

(2S,3R)-2-decyl-3-(3-methylbutylsulfanylmethyl)oxirane (PubChem CID 71582856) has the molecular formula C18H36OS and a molecular weight of 300.55 g/mol. Its IUPAC name is (2S,3R)-2-decyl-3-(3-methylbutylsulfanylmethyl)oxirane.

Molecular Properties

Compound Name(2S,3R)-2-decyl-3-(3-methylbutylsulfanylmethyl)oxirane
PubChem CID71582856
Molecular FormulaC18H36OS
Molecular Weight300.55 g/mol
Exact Mass300.25
IUPAC Name(2S,3R)-2-decyl-3-(3-methylbutylsulfanylmethyl)oxirane
SMILESCCCCCCCCCC[C@@H]1O[C@H]1CSCCC(C)C
InChIInChI=1S/C18H36OS/c1-4-5-6-7-8-9-10-11-12-17-18(19-17)15-20-14-13-16(2)3/h16-18H,4-15H2,1-3H3/t17-,18-/m0/s1
InChIKeySIFRJVJNLOVTFP-ROUUACIJSA-N
XLogP6.06
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.55
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-decyl-3-(4-methylpentyl)oxirane
CID 87998146
(2S,3S)-2,3-dioctyloxirane
CID 71399050
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-hexyl-3-pentadecyloxirane
CID 21447526
2-heptyl-3-octyloxirane
CID 57269313
2-butyl-3-undecyloxirane
CID 88518775
2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane
CID 91749865
2-ethyl-3-henicosyloxirane
CID 20501424
(2R,3R)-2-(iodomethyl)-3-undecyloxirane
CID 10980657
4-[(2S,3R)-3-decyloxiran-2-yl]butan-1-ol
CID 170849392
[(2S,3S)-3-heptyloxiran-2-yl]methanol
CID 11019334
9-(3-heptyloxiran-2-yl)nonan-1-ol
CID 102117929

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-decyl-3-(3-methylbutylsulfanylmethyl)oxirane?
The IUPAC name of (2S,3R)-2-decyl-3-(3-methylbutylsulfanylmethyl)oxirane (CID 71582856) is (2S,3R)-2-decyl-3-(3-methylbutylsulfanylmethyl)oxirane.
What is the SMILES notation for (2S,3R)-2-decyl-3-(3-methylbutylsulfanylmethyl)oxirane?
The canonical SMILES for (2S,3R)-2-decyl-3-(3-methylbutylsulfanylmethyl)oxirane is CCCCCCCCCC[C@@H]1O[C@H]1CSCCC(C)C.
What is the InChIKey of (2S,3R)-2-decyl-3-(3-methylbutylsulfanylmethyl)oxirane?
The InChIKey is SIFRJVJNLOVTFP-ROUUACIJSA-N. The full InChI is InChI=1S/C18H36OS/c1-4-5-6-7-8-9-10-11-12-17-18(19-17)15-20-14-13-16(2)3/h16-18H,4-15H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of (2S,3R)-2-decyl-3-(3-methylbutylsulfanylmethyl)oxirane?
(2S,3R)-2-decyl-3-(3-methylbutylsulfanylmethyl)oxirane has a molecular weight of 300.55 g/mol, XLogP of 6.06, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-decyl-3-(3-methylbutylsulfanylmethyl)oxirane is sourced from PubChem (CID 71582856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).