ethane;1-methyl-7-thiabicyclo[4.1.0]heptane

C9H18S — CID 90750161

IUPACethane;1-methyl-7-thiabicyclo[4.1.0]heptane
SMILESCC.CC12CCCCC1S2
InChIInChI=1S/C7H12S.C2H6/c1-7-5-3-2-4-6(7)8-7;1-2/h6H,2-5H2,1H3;1-2H3
InChIKeyOQXBFCWKWYIXFG-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.46
Rot. Bonds

About ethane;1-methyl-7-thiabicyclo[4.1.0]heptane

ethane;1-methyl-7-thiabicyclo[4.1.0]heptane (PubChem CID 90750161) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is ethane;1-methyl-7-thiabicyclo[4.1.0]heptane.

Molecular Properties

Compound Nameethane;1-methyl-7-thiabicyclo[4.1.0]heptane
PubChem CID90750161
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Nameethane;1-methyl-7-thiabicyclo[4.1.0]heptane
SMILESCC.CC12CCCCC1S2
InChIInChI=1S/C7H12S.C2H6/c1-7-5-3-2-4-6(7)8-7;1-2/h6H,2-5H2,1H3;1-2H3
InChIKeyOQXBFCWKWYIXFG-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.46
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

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CID 14950746
(3S)-1-methyl-3-(2-methylthiiran-2-yl)-7-thiabicyclo[4.1.0]heptane
CID 89399771
cis-(1R,2R)-2-bromo-1-fluoro-1-methylcyclohexane
CID 14433718
ethane;1-methyl-7-azabicyclo[4.1.0]heptane
CID 158205243
7,7-difluoro-1-methylbicyclo[4.1.0]heptane
CID 14493670
2-methyl-2-(thian-2-yl)piperidine
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1,1-dimethyl-4-propylcyclotridecane
CID 123608299
(3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene
CID 71361825
(1-methylcyclopentyl)cyclohexane
CID 13217819
1,1-dimethylcyclobutane;1,1-dimethylcyclopentane;1,1-dimethylcyclopropane
CID 158949227
1,1,7,7-tetramethylcyclopentadecane
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CID 174960258

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-7-thiabicyclo[4.1.0]heptane?
The IUPAC name of ethane;1-methyl-7-thiabicyclo[4.1.0]heptane (CID 90750161) is ethane;1-methyl-7-thiabicyclo[4.1.0]heptane.
What is the SMILES notation for ethane;1-methyl-7-thiabicyclo[4.1.0]heptane?
The canonical SMILES for ethane;1-methyl-7-thiabicyclo[4.1.0]heptane is CC.CC12CCCCC1S2.
What is the InChIKey of ethane;1-methyl-7-thiabicyclo[4.1.0]heptane?
The InChIKey is OQXBFCWKWYIXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S.C2H6/c1-7-5-3-2-4-6(7)8-7;1-2/h6H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;1-methyl-7-thiabicyclo[4.1.0]heptane?
ethane;1-methyl-7-thiabicyclo[4.1.0]heptane has a molecular weight of 158.31 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-7-thiabicyclo[4.1.0]heptane is sourced from PubChem (CID 90750161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).