(2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane

C13H18OS — CID 11276103

IUPAC(2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane
SMILESC[C@@H](CCSc1ccccc1)C[C@@H]1CO1
InChIInChI=1S/C13H18OS/c1-11(9-12-10-14-12)7-8-15-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3/t11-,12+/m0/s1
InChIKeyCRWHGMSMQDHZCE-NWDGAFQWSA-N
MW222.35 g/mol
LogP3.59
Rot. Bonds6

About (2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane

(2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane (PubChem CID 11276103) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is (2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane.

Molecular Properties

Compound Name(2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane
PubChem CID11276103
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name(2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane
SMILESC[C@@H](CCSc1ccccc1)C[C@@H]1CO1
InChIInChI=1S/C13H18OS/c1-11(9-12-10-14-12)7-8-15-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3/t11-,12+/m0/s1
InChIKeyCRWHGMSMQDHZCE-NWDGAFQWSA-N
XLogP3.59
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.59
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-((Phenylsulfanyl)methyl)oxirane
CID 11094998
3-Methyl-1-(phenylsulfanyl)butan-2-ol
CID 12562878
1-(Benzenesulfinyl)-2-oxaspiro[2.5]octane
CID 298574
4-Methyl-2-(phenylthio)tetrahydro-2H-pyran
CID 361775
2-[(Phenylsulfanyl)methyl]oxane
CID 13757446
(2R,3S)-6-(benzenesulfonyl)-2,3-dimethyloxane
CID 14446823
(2S)-1-phenylthio-2,3-epoxypropane
CID 12347320
(1S,4S,6R)-1-methyl-4-phenylsulfanyl-7-oxabicyclo[4.1.0]heptane
CID 154716659
4,4-Dimethyl-2-(phenylthio)tetrahydro-2H-pyran
CID 361777
2,2-Dimethyl-5-(phenylthio)tetrahydrofuran
CID 361780
2-Fluoro-4-methoxy-5,6-dimethyl-3-phenylsulfanyloxane
CID 18729283
[4-(Trifluoromethoxy)cyclohexyl]methylsulfanylbenzene
CID 140478153

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane?
The IUPAC name of (2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane (CID 11276103) is (2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane.
What is the SMILES notation for (2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane?
The canonical SMILES for (2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane is C[C@@H](CCSc1ccccc1)C[C@@H]1CO1.
What is the InChIKey of (2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane?
The InChIKey is CRWHGMSMQDHZCE-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H18OS/c1-11(9-12-10-14-12)7-8-15-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3/t11-,12+/m0/s1.
What are the key properties of (2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane?
(2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane has a molecular weight of 222.35 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane is sourced from PubChem (CID 11276103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).