1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanethiol

C12H22S — CID 166754700

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanethiol
SMILESCC(S)C1CCCC2CCCCC21
InChIInChI=1S/C12H22S/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h9-13H,2-8H2,1H3
InChIKeyBGQIHLGUFCEPIM-UHFFFAOYSA-N
MW198.37 g/mol
LogP3.91
Rot. Bonds1

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanethiol

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanethiol (PubChem CID 166754700) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanethiol.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanethiol
PubChem CID166754700
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanethiol
SMILESCC(S)C1CCCC2CCCCC21
InChIInChI=1S/C12H22S/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h9-13H,2-8H2,1H3
InChIKeyBGQIHLGUFCEPIM-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene;propan-2-ol
CID 156740925
1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 15920170
bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);tetrakis(1,2,3,3a,4,5,6,6a-octahydropentalene);hexakis(2-methylpropane)
CID 161375940
1-[(2R)-but-3-yn-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 141003343
1-cyclopentyl-2-(2-methylpropyl)cyclopentane
CID 57306943
1-methyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 142470319
(1S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 6427449
1-cyclobutyl-2-methylcyclohexane
CID 146763407
4-iodo-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene
CID 70595713
(1R)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol
CID 54106302
(2S)-1-cyclopentyl-2-methylcyclopentane
CID 140885757
1-tert-butyl-2-cyclopentylcyclopentane
CID 58689261

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanethiol?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanethiol (CID 166754700) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanethiol.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanethiol?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanethiol is CC(S)C1CCCC2CCCCC21.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanethiol?
The InChIKey is BGQIHLGUFCEPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h9-13H,2-8H2,1H3.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanethiol?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanethiol has a molecular weight of 198.37 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanethiol is sourced from PubChem (CID 166754700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).