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

C12H20S — CID 145186058

IUPAC2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiol
SMILESSCCC1CCC2CC=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
InChIKeyVIKIRJKBVOUYJJ-UHFFFAOYSA-N
MW196.36 g/mol
LogP3.69
Rot. Bonds2

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

2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiol (PubChem CID 145186058) has the molecular formula C12H20S and a molecular weight of 196.36 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiol.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiol
PubChem CID145186058
Molecular FormulaC12H20S
Molecular Weight196.36 g/mol
Exact Mass196.13
IUPAC Name2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiol
SMILESSCCC1CCC2CC=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
InChIKeyVIKIRJKBVOUYJJ-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3,4-bis(2-sulfanylethyl)cyclohexyl]ethanethiol
CID 20502921
2-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-1,2,3,4,4a,5,8,8a-octahydronaphthalene
CID 20759709
4-(4-propylcyclohexyl)cyclohexene
CID 18964431
N-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ylmethyl)-N-ethyl-2-methoxyethanamine
CID 176921915
2-methyl-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22886811
3-propylbicyclo[4.2.0]octane
CID 145186098
2-propyl-6-[4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866438
4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene
CID 123938044
3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
CID 90780974
5-(2-cyclopropylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
CID 130900561
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)ethanamine
CID 83906617
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiol?
The IUPAC name of 2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiol (CID 145186058) is 2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiol.
What is the SMILES notation for 2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiol?
The canonical SMILES for 2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiol is SCCC1CCC2CC=CCC2C1.
What is the InChIKey of 2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiol?
The InChIKey is VIKIRJKBVOUYJJ-UHFFFAOYSA-N. 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.
What are the key properties of 2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiol?
2-(1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl)ethanethiol has a molecular weight of 196.36 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 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)ethanethiol is sourced from PubChem (CID 145186058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).