1,2-diethylcycloheptane-1-thiol

C11H22S — CID 19850360

IUPAC1,2-diethylcycloheptane-1-thiol
SMILESCCC1CCCCCC1(S)CC
InChIInChI=1S/C11H22S/c1-3-10-8-6-5-7-9-11(10,12)4-2/h10,12H,3-9H2,1-2H3
InChIKeyQKDHKEBPGXKWOZ-UHFFFAOYSA-N
MW186.36 g/mol
LogP4.06
Rot. Bonds2

About 1,2-diethylcycloheptane-1-thiol

1,2-diethylcycloheptane-1-thiol (PubChem CID 19850360) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is 1,2-diethylcycloheptane-1-thiol.

Molecular Properties

Compound Name1,2-diethylcycloheptane-1-thiol
PubChem CID19850360
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Name1,2-diethylcycloheptane-1-thiol
SMILESCCC1CCCCCC1(S)CC
InChIInChI=1S/C11H22S/c1-3-10-8-6-5-7-9-11(10,12)4-2/h10,12H,3-9H2,1-2H3
InChIKeyQKDHKEBPGXKWOZ-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
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

1-ethylcyclohexane-1,2-dithiol
CID 87150562
2-ethyl-1-sulfanylcyclohexan-1-ol
CID 20564659
1,2-diethylcyclododecane-1-carbaldehyde
CID 138734450
trans-(1R,2S)-1,2-diethylcyclohexan-1-ol
CID 86308413
1,2-diethylcyclohexane-1-carbaldehyde
CID 138734421
7,8-diethyl-1,1-dimethylcyclotridecane
CID 123809995
1,2-diethylbicyclo[4.4.1]undecane
CID 91239883
(2R)-2-ethylspiro[2.4]heptane
CID 147630807
2'-ethylspiro[bicyclo[3.1.0]hexane-3,1'-cyclohexane]
CID 90914786
1-ethyl-9-oxabicyclo[6.1.0]nonane
CID 19373802
1-ethylcyclohexane-1,2-diamine
CID 67021542
2-(1,2-diethylcyclohexyl)propanedioic acid
CID 69475153

Frequently Asked Questions

What is the IUPAC name of 1,2-diethylcycloheptane-1-thiol?
The IUPAC name of 1,2-diethylcycloheptane-1-thiol (CID 19850360) is 1,2-diethylcycloheptane-1-thiol.
What is the SMILES notation for 1,2-diethylcycloheptane-1-thiol?
The canonical SMILES for 1,2-diethylcycloheptane-1-thiol is CCC1CCCCCC1(S)CC.
What is the InChIKey of 1,2-diethylcycloheptane-1-thiol?
The InChIKey is QKDHKEBPGXKWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S/c1-3-10-8-6-5-7-9-11(10,12)4-2/h10,12H,3-9H2,1-2H3.
What are the key properties of 1,2-diethylcycloheptane-1-thiol?
1,2-diethylcycloheptane-1-thiol has a molecular weight of 186.36 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethylcycloheptane-1-thiol is sourced from PubChem (CID 19850360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).