2-methyl-5-methylsulfanyl-1,2,3,3a,4,6a-hexahydropentalene

C10H16S — CID 155016368

IUPAC2-methyl-5-methylsulfanyl-1,2,3,3a,4,6a-hexahydropentalene
SMILESCSC1=CC2CC(C)CC2C1
InChIInChI=1S/C10H16S/c1-7-3-8-5-10(11-2)6-9(8)4-7/h5,7-9H,3-4,6H2,1-2H3
InChIKeyCWAGIYGDTJJRRD-UHFFFAOYSA-N
MW168.31 g/mol
LogP3.30
Rot. Bonds1

About 2-methyl-5-methylsulfanyl-1,2,3,3a,4,6a-hexahydropentalene

2-methyl-5-methylsulfanyl-1,2,3,3a,4,6a-hexahydropentalene (PubChem CID 155016368) has the molecular formula C10H16S and a molecular weight of 168.31 g/mol. Its IUPAC name is 2-methyl-5-methylsulfanyl-1,2,3,3a,4,6a-hexahydropentalene.

Molecular Properties

Compound Name2-methyl-5-methylsulfanyl-1,2,3,3a,4,6a-hexahydropentalene
PubChem CID155016368
Molecular FormulaC10H16S
Molecular Weight168.31 g/mol
Exact Mass168.10
IUPAC Name2-methyl-5-methylsulfanyl-1,2,3,3a,4,6a-hexahydropentalene
SMILESCSC1=CC2CC(C)CC2C1
InChIInChI=1S/C10H16S/c1-7-3-8-5-10(11-2)6-9(8)4-7/h5,7-9H,3-4,6H2,1-2H3
InChIKeyCWAGIYGDTJJRRD-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,4,5,5-tetramethyl-2-(5-methyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)-1,3,2-dioxaborolane
CID 174035687
methane;3-methylbicyclo[3.1.0]hexane
CID 143309580
ethane;3-methylbicyclo[3.1.0]hexane
CID 143195876
ethane;5-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 90878321
1-methylsulfanylcyclopropene
CID 66920853
1,4-bis(methylsulfanyl)cyclohexa-1,3-diene
CID 89233458
3-methylbicyclo[3.2.0]heptan-6-one;molecular hydrogen;hydrobromide
CID 143732119
3-phenylbicyclo[3.1.0]hex-2-ene
CID 13395700
2,3,6,7-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene
CID 144769271
1-fluoro-3-(3-methylcyclobutyl)oxybenzene
CID 142422559
acetylene;(1S,5R)-3,6-dimethylbicyclo[3.1.1]heptane;ethane
CID 143170013
ethane;methane;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 162271460

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfanyl-1,2,3,3a,4,6a-hexahydropentalene?
The IUPAC name of 2-methyl-5-methylsulfanyl-1,2,3,3a,4,6a-hexahydropentalene (CID 155016368) is 2-methyl-5-methylsulfanyl-1,2,3,3a,4,6a-hexahydropentalene.
What is the SMILES notation for 2-methyl-5-methylsulfanyl-1,2,3,3a,4,6a-hexahydropentalene?
The canonical SMILES for 2-methyl-5-methylsulfanyl-1,2,3,3a,4,6a-hexahydropentalene is CSC1=CC2CC(C)CC2C1.
What is the InChIKey of 2-methyl-5-methylsulfanyl-1,2,3,3a,4,6a-hexahydropentalene?
The InChIKey is CWAGIYGDTJJRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S/c1-7-3-8-5-10(11-2)6-9(8)4-7/h5,7-9H,3-4,6H2,1-2H3.
What are the key properties of 2-methyl-5-methylsulfanyl-1,2,3,3a,4,6a-hexahydropentalene?
2-methyl-5-methylsulfanyl-1,2,3,3a,4,6a-hexahydropentalene has a molecular weight of 168.31 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfanyl-1,2,3,3a,4,6a-hexahydropentalene is sourced from PubChem (CID 155016368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).