2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propane-2-thiol

C13H22S — CID 164584810

IUPAC2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propane-2-thiol
SMILESCC(C)(S)C1CCC2=CCCCC2C1
InChIInChI=1S/C13H22S/c1-13(2,14)12-8-7-10-5-3-4-6-11(10)9-12/h5,11-12,14H,3-4,6-9H2,1-2H3
InChIKeyFSUAEPMBXQNYRE-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.22
Rot. Bonds1

About 2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propane-2-thiol

2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propane-2-thiol (PubChem CID 164584810) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propane-2-thiol.

Molecular Properties

Compound Name2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propane-2-thiol
PubChem CID164584810
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propane-2-thiol
SMILESCC(C)(S)C1CCC2=CCCCC2C1
InChIInChI=1S/C13H22S/c1-13(2,14)12-8-7-10-5-3-4-6-11(10)9-12/h5,11-12,14H,3-4,6-9H2,1-2H3
InChIKeyFSUAEPMBXQNYRE-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.22
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-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)acetaldehyde
CID 166792450
2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)prop-2-en-1-ol;ethane
CID 142148833
2-methyl-2,3,3a,4,5,6-hexahydro-1H-indene
CID 145030144
2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)prop-2-en-1-ol
CID 142148834
(1E)-1-cyclohexylcyclododecene
CID 139760943
(1E)-1-cyclohexylcyclodecene
CID 139760930
1,2,3,3a,4,5-hexahydropentalene
CID 13058233
(5R)-bicyclo[3.2.0]hept-1-ene
CID 15939344
1-cyclobutylcyclobutene
CID 556361
(2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 141401221
4-(cyclohexen-1-yl)cyclohexan-1-amine
CID 146223069
1-(3,4-dimethylcyclopentyl)cycloheptene
CID 153303899

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propane-2-thiol?
The IUPAC name of 2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propane-2-thiol (CID 164584810) is 2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propane-2-thiol.
What is the SMILES notation for 2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propane-2-thiol?
The canonical SMILES for 2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propane-2-thiol is CC(C)(S)C1CCC2=CCCCC2C1.
What is the InChIKey of 2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propane-2-thiol?
The InChIKey is FSUAEPMBXQNYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-13(2,14)12-8-7-10-5-3-4-6-11(10)9-12/h5,11-12,14H,3-4,6-9H2,1-2H3.
What are the key properties of 2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propane-2-thiol?
2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propane-2-thiol has a molecular weight of 210.39 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propane-2-thiol is sourced from PubChem (CID 164584810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).