2-propan-2-ylcyclohexane-1-thiol

C9H18S — CID 44558420

IUPAC2-propan-2-ylcyclohexane-1-thiol
SMILESCC(C)C1CCCCC1S
InChIInChI=1S/C9H18S/c1-7(2)8-5-3-4-6-9(8)10/h7-10H,3-6H2,1-2H3
InChIKeyFXPDMIZSJNPDAF-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.13
Rot. Bonds1

About 2-propan-2-ylcyclohexane-1-thiol

2-propan-2-ylcyclohexane-1-thiol (PubChem CID 44558420) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 2-propan-2-ylcyclohexane-1-thiol.

Molecular Properties

Compound Name2-propan-2-ylcyclohexane-1-thiol
PubChem CID44558420
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name2-propan-2-ylcyclohexane-1-thiol
SMILESCC(C)C1CCCCC1S
InChIInChI=1S/C9H18S/c1-7(2)8-5-3-4-6-9(8)10/h7-10H,3-6H2,1-2H3
InChIKeyFXPDMIZSJNPDAF-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.13
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

(1S)-1,2-di(propan-2-yl)cyclopentane
CID 161356354
trans-(1R,2S)-2-propan-2-yl-N-[(1S,2S)-2-propan-2-ylcyclohexyl]cyclohexan-1-amine
CID 124709501
1-tert-butyl-2-propan-2-ylcyclohexane
CID 59820112
trans-(1R,2S)-2-propan-2-ylcyclohexan-1-amine;hydrochloride
CID 169426294
(3S)-1-cyclobutyl-4-propan-2-ylpiperidine-3-thiol
CID 134203220
N-fluoro-2-propan-2-ylcyclohexan-1-amine
CID 142212218
cis-(1S,2S)-1-methyl-2-propan-2-ylcyclopentane
CID 59954464
1-(2-propan-2-ylcyclopentyl)ethylcyclohexane
CID 142386797
N,2-di(propan-2-yl)cycloheptan-1-amine
CID 164647627
trans-(1R,2S)-1-phosphoroso-2-propan-2-ylcyclohexane
CID 88942450
[(1R,2S)-2-propan-2-ylcyclohexyl]methanamine
CID 166498577
trans-(1R,2S)-1-(2-methylpropyl)-2-propan-2-ylcyclohexane
CID 59105659

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylcyclohexane-1-thiol?
The IUPAC name of 2-propan-2-ylcyclohexane-1-thiol (CID 44558420) is 2-propan-2-ylcyclohexane-1-thiol.
What is the SMILES notation for 2-propan-2-ylcyclohexane-1-thiol?
The canonical SMILES for 2-propan-2-ylcyclohexane-1-thiol is CC(C)C1CCCCC1S.
What is the InChIKey of 2-propan-2-ylcyclohexane-1-thiol?
The InChIKey is FXPDMIZSJNPDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-7(2)8-5-3-4-6-9(8)10/h7-10H,3-6H2,1-2H3.
What are the key properties of 2-propan-2-ylcyclohexane-1-thiol?
2-propan-2-ylcyclohexane-1-thiol has a molecular weight of 158.31 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylcyclohexane-1-thiol is sourced from PubChem (CID 44558420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).