2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiolate

C12H19S- — CID 145186060

IUPAC2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiolate
SMILES[S-]CCC1CCC2CC=CCC2C1
InChIInChI=1S/C12H20S/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h1-2,10-13H,3-9H2/p-1
InChIKeyVIKIRJKBVOUYJJ-UHFFFAOYSA-M
MW195.35 g/mol
LogP3.31
Rot. Bonds2

About 2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiolate

2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiolate (PubChem CID 145186060) has the molecular formula C12H19S- and a molecular weight of 195.35 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiolate.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiolate
PubChem CID145186060
Molecular FormulaC12H19S-
Molecular Weight195.35 g/mol
Exact Mass195.12
IUPAC Name2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiolate
SMILES[S-]CCC1CCC2CC=CCC2C1
InChIInChI=1S/C12H20S/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h1-2,10-13H,3-9H2/p-1
InChIKeyVIKIRJKBVOUYJJ-UHFFFAOYSA-M
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

Di-cyclohexadiene
CID 137723
Cadinene, (-)-
CID 3032853
2-Methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene
CID 140853062
4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,5,6,8a-octahydro-naphthalene
CID 78298939
1,4,4a,5,8,8a-Hexahydro-1,4-ethanonaphthalene
CID 278765
(1S,2R,7S,8R)-tricyclo[6.2.2.02,7]dodeca-3,9-diene
CID 11041001
1,4,4a,5,8,8a,9,9a,10,10a-Decahydroanthracene
CID 12551508
1,2,3,4-Tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene
CID 18715966
2,3-Dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene
CID 18715970
3-Methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene
CID 20112240
5-(2-Butylsulfanylethyl)bicyclo[2.2.2]oct-2-ene
CID 20649977
5-(3-Butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene
CID 20649978

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiolate?
The IUPAC name of 2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiolate (CID 145186060) is 2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiolate.
What is the SMILES notation for 2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiolate?
The canonical SMILES for 2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiolate is [S-]CCC1CCC2CC=CCC2C1.
What is the InChIKey of 2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiolate?
The InChIKey is VIKIRJKBVOUYJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20S/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h1-2,10-13H,3-9H2/p-1.
What are the key properties of 2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiolate?
2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiolate has a molecular weight of 195.35 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiolate is sourced from PubChem (CID 145186060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).