dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-phenyl-λ4-sulfane

C16H24OS — CID 144746824

IUPACdimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-phenyl-λ4-sulfane
SMILESCS(C)(CCC1CCC2OC2C1)c1ccccc1
InChIInChI=1S/C16H24OS/c1-18(2,14-6-4-3-5-7-14)11-10-13-8-9-15-16(12-13)17-15/h3-7,13,15-16H,8-12H2,1-2H3
InChIKeyXUXIKIVCHJGZFA-UHFFFAOYSA-N
MW264.43 g/mol
LogP4.07
Rot. Bonds4

About dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-phenyl-λ4-sulfane

dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-phenyl-λ4-sulfane (PubChem CID 144746824) has the molecular formula C16H24OS and a molecular weight of 264.43 g/mol. Its IUPAC name is dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-phenyl-λ4-sulfane.

Molecular Properties

Compound Namedimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-phenyl-λ4-sulfane
PubChem CID144746824
Molecular FormulaC16H24OS
Molecular Weight264.43 g/mol
Exact Mass264.15
IUPAC Namedimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-phenyl-λ4-sulfane
SMILESCS(C)(CCC1CCC2OC2C1)c1ccccc1
InChIInChI=1S/C16H24OS/c1-18(2,14-6-4-3-5-7-14)11-10-13-8-9-15-16(12-13)17-15/h3-7,13,15-16H,8-12H2,1-2H3
InChIKeyXUXIKIVCHJGZFA-UHFFFAOYSA-N
XLogP4.07
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Phenylsulfanylcyclohexyl)oxolane
CID 11425510
5-Phenylsulfanyl-1-oxaspiro[5.5]undecane
CID 15456622
(1S,4S,6R)-1-methyl-4-phenylsulfanyl-7-oxabicyclo[4.1.0]heptane
CID 154716659
(Phenylthio)acetic acid, 2-ethylcyclohexyl ester
CID 533053
(2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane
CID 11276103
(1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol
CID 13394954
(2S,3S)-3-methyl-2-(1-phenylsulfanylcyclohexyl)oxetane
CID 15314914
(2S,3R)-2-(3,7-dimethyloctyl)-2-methyl-3-(phenylsulfanylmethyl)oxirane
CID 134881675
(2S,3R)-2-phenylsulfanyl-3-undecyloxirane
CID 134919950
3-[Bis(phenylsulfanyl)methyl]-2-pentyloxolane
CID 135021690
3-[Bis(phenylsulfanyl)methyl]-2-propyloxolane
CID 135022363
(1S,2R)-1-cyclohexyl-2-phenylsulfanylpent-4-en-1-ol
CID 135043545

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-phenyl-λ4-sulfane?
The IUPAC name of dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-phenyl-λ4-sulfane (CID 144746824) is dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-phenyl-λ4-sulfane.
What is the SMILES notation for dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-phenyl-λ4-sulfane?
The canonical SMILES for dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-phenyl-λ4-sulfane is CS(C)(CCC1CCC2OC2C1)c1ccccc1.
What is the InChIKey of dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-phenyl-λ4-sulfane?
The InChIKey is XUXIKIVCHJGZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24OS/c1-18(2,14-6-4-3-5-7-14)11-10-13-8-9-15-16(12-13)17-15/h3-7,13,15-16H,8-12H2,1-2H3.
What are the key properties of dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-phenyl-λ4-sulfane?
dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-phenyl-λ4-sulfane has a molecular weight of 264.43 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-phenyl-λ4-sulfane is sourced from PubChem (CID 144746824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).