(2S,3R)-2-butyl-3-[(1R)-1-phenylsulfanylethyl]oxirane

C14H20OS — CID 11031888

IUPAC(2S,3R)-2-butyl-3-[(1R)-1-phenylsulfanylethyl]oxirane
SMILESCCCC[C@@H]1O[C@H]1[C@@H](C)Sc1ccccc1
InChIInChI=1S/C14H20OS/c1-3-4-10-13-14(15-13)11(2)16-12-8-6-5-7-9-12/h5-9,11,13-14H,3-4,10H2,1-2H3/t11-,13+,14+/m1/s1
InChIKeyJDTOYWMGMOSDPO-XBFCOCLRSA-N
MW236.38 g/mol
LogP4.12
Rot. Bonds6

About (2S,3R)-2-butyl-3-[(1R)-1-phenylsulfanylethyl]oxirane

(2S,3R)-2-butyl-3-[(1R)-1-phenylsulfanylethyl]oxirane (PubChem CID 11031888) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is (2S,3R)-2-butyl-3-[(1R)-1-phenylsulfanylethyl]oxirane.

Molecular Properties

Compound Name(2S,3R)-2-butyl-3-[(1R)-1-phenylsulfanylethyl]oxirane
PubChem CID11031888
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name(2S,3R)-2-butyl-3-[(1R)-1-phenylsulfanylethyl]oxirane
SMILESCCCC[C@@H]1O[C@H]1[C@@H](C)Sc1ccccc1
InChIInChI=1S/C14H20OS/c1-3-4-10-13-14(15-13)11(2)16-12-8-6-5-7-9-12/h5-9,11,13-14H,3-4,10H2,1-2H3/t11-,13+,14+/m1/s1
InChIKeyJDTOYWMGMOSDPO-XBFCOCLRSA-N
XLogP4.12
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 54.12
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

2-butyl-3-(phenylsulfanylmethyl)oxirane
CID 135050582
(3-pentadecyloxiran-2-yl)-phenylmethanol
CID 57004693
3-[bis(phenylsulfanyl)methyl]-2-pentyloxolane
CID 135021690
2-deuteriooctan-2-ylsulfanylbenzene
CID 45049198
pentadecan-3-ylsulfanylbenzene
CID 22237783
2-octyl-3-propan-2-yloxirane
CID 123177081
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
1-chlorodecan-2-ylsulfanylbenzene
CID 24972409
2-phenylsulfanylheptanoic acid
CID 57359587
benzyl (2S,3R)-2-[(2S,3R)-3-butyloxiran-2-yl]-3-hydroxy-3-phenylpropanoate
CID 146168772
2-phenylsulfanyltetradecanoic acid
CID 15555175
(2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene
CID 11002050

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-butyl-3-[(1R)-1-phenylsulfanylethyl]oxirane?
The IUPAC name of (2S,3R)-2-butyl-3-[(1R)-1-phenylsulfanylethyl]oxirane (CID 11031888) is (2S,3R)-2-butyl-3-[(1R)-1-phenylsulfanylethyl]oxirane.
What is the SMILES notation for (2S,3R)-2-butyl-3-[(1R)-1-phenylsulfanylethyl]oxirane?
The canonical SMILES for (2S,3R)-2-butyl-3-[(1R)-1-phenylsulfanylethyl]oxirane is CCCC[C@@H]1O[C@H]1[C@@H](C)Sc1ccccc1.
What is the InChIKey of (2S,3R)-2-butyl-3-[(1R)-1-phenylsulfanylethyl]oxirane?
The InChIKey is JDTOYWMGMOSDPO-XBFCOCLRSA-N. The full InChI is InChI=1S/C14H20OS/c1-3-4-10-13-14(15-13)11(2)16-12-8-6-5-7-9-12/h5-9,11,13-14H,3-4,10H2,1-2H3/t11-,13+,14+/m1/s1.
What are the key properties of (2S,3R)-2-butyl-3-[(1R)-1-phenylsulfanylethyl]oxirane?
(2S,3R)-2-butyl-3-[(1R)-1-phenylsulfanylethyl]oxirane has a molecular weight of 236.38 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-butyl-3-[(1R)-1-phenylsulfanylethyl]oxirane is sourced from PubChem (CID 11031888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).