1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-ethyl-dimethyl-λ4-sulfane

C12H24S — CID 126695185

IUPAC1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-ethyl-dimethyl-λ4-sulfane
SMILESCCS(C)(C)C1CC2CCCC2C1
InChIInChI=1S/C12H24S/c1-4-13(2,3)12-8-10-6-5-7-11(10)9-12/h10-12H,4-9H2,1-3H3
InChIKeyXSQPZXZNSVMMOE-UHFFFAOYSA-N
MW200.39 g/mol
LogP3.65
Rot. Bonds2

About 1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-ethyl-dimethyl-λ4-sulfane

1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-ethyl-dimethyl-λ4-sulfane (PubChem CID 126695185) has the molecular formula C12H24S and a molecular weight of 200.39 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-ethyl-dimethyl-λ4-sulfane.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-ethyl-dimethyl-λ4-sulfane
PubChem CID126695185
Molecular FormulaC12H24S
Molecular Weight200.39 g/mol
Exact Mass200.16
IUPAC Name1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-ethyl-dimethyl-λ4-sulfane
SMILESCCS(C)(C)C1CC2CCCC2C1
InChIInChI=1S/C12H24S/c1-4-13(2,3)12-8-10-6-5-7-11(10)9-12/h10-12H,4-9H2,1-3H3
InChIKeyXSQPZXZNSVMMOE-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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tricyclo[4.3.1.12,5]undecane
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CID 81034468
N-[[2-(3-methylsulfonylcyclohexyl)cyclobutyl]methyl]propan-1-amine
CID 81017516
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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-ethyl-dimethyl-λ4-sulfane?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-ethyl-dimethyl-λ4-sulfane (CID 126695185) is 1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-ethyl-dimethyl-λ4-sulfane.
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-ethyl-dimethyl-λ4-sulfane?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-ethyl-dimethyl-λ4-sulfane is CCS(C)(C)C1CC2CCCC2C1.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-ethyl-dimethyl-λ4-sulfane?
The InChIKey is XSQPZXZNSVMMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24S/c1-4-13(2,3)12-8-10-6-5-7-11(10)9-12/h10-12H,4-9H2,1-3H3.
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-ethyl-dimethyl-λ4-sulfane?
1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-ethyl-dimethyl-λ4-sulfane has a molecular weight of 200.39 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-ethyl-dimethyl-λ4-sulfane is sourced from PubChem (CID 126695185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).