2-(2,2-dimethylcycloheptyl)ethanethiol

C11H22S — CID 123225724

IUPAC2-(2,2-dimethylcycloheptyl)ethanethiol
SMILESCC1(C)CCCCCC1CCS
InChIInChI=1S/C11H22S/c1-11(2)8-5-3-4-6-10(11)7-9-12/h10,12H,3-9H2,1-2H3
InChIKeyLXJGHJGJQVUWBL-UHFFFAOYSA-N
MW186.36 g/mol
LogP3.91
Rot. Bonds2

About 2-(2,2-dimethylcycloheptyl)ethanethiol

2-(2,2-dimethylcycloheptyl)ethanethiol (PubChem CID 123225724) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is 2-(2,2-dimethylcycloheptyl)ethanethiol.

Molecular Properties

Compound Name2-(2,2-dimethylcycloheptyl)ethanethiol
PubChem CID123225724
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Name2-(2,2-dimethylcycloheptyl)ethanethiol
SMILESCC1(C)CCCCCC1CCS
InChIInChI=1S/C11H22S/c1-11(2)8-5-3-4-6-10(11)7-9-12/h10,12H,3-9H2,1-2H3
InChIKeyLXJGHJGJQVUWBL-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
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

2-heptyl-1,1-dimethylcycloundecane
CID 174977900
[(1S)-2,2-dimethylcyclohexyl]methanamine
CID 90019536
(2,2-dimethylcyclohexyl)methanamine
CID 22484483
1-(2,2-dimethylcycloheptyl)-N-methylmethanamine
CID 83905807
2-(2,2-dimethylpropyl)-1,1-dimethylcyclohexane
CID 19857490
azane;2-butyl-1,1-dimethylcyclopentane
CID 174501444
2-[3-(10-ethyl-2,2-dimethylcyclotridecyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 58552287
N-[(2,2-dimethylcyclopentyl)methyl]cycloheptanamine
CID 107178325
tris(2-(2,2-dimethylcyclohexyl)acetate);indium(3+)
CID 22604702
1,1,2-trimethylcycloundecane
CID 544748
[5-(2,2-dimethylcyclopentyl)-2-methylpentan-2-yl]phosphane
CID 170104157
N'-[(2,2-dimethylcyclohexyl)methyl]-N-propylethane-1,2-diamine
CID 107178371

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylcycloheptyl)ethanethiol?
The IUPAC name of 2-(2,2-dimethylcycloheptyl)ethanethiol (CID 123225724) is 2-(2,2-dimethylcycloheptyl)ethanethiol.
What is the SMILES notation for 2-(2,2-dimethylcycloheptyl)ethanethiol?
The canonical SMILES for 2-(2,2-dimethylcycloheptyl)ethanethiol is CC1(C)CCCCCC1CCS.
What is the InChIKey of 2-(2,2-dimethylcycloheptyl)ethanethiol?
The InChIKey is LXJGHJGJQVUWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S/c1-11(2)8-5-3-4-6-10(11)7-9-12/h10,12H,3-9H2,1-2H3.
What are the key properties of 2-(2,2-dimethylcycloheptyl)ethanethiol?
2-(2,2-dimethylcycloheptyl)ethanethiol has a molecular weight of 186.36 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylcycloheptyl)ethanethiol is sourced from PubChem (CID 123225724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).