3,4-diethylheptane-2-thiol

C11H24S — CID 174326540

IUPAC3,4-diethylheptane-2-thiol
SMILESCCCC(CC)C(CC)C(C)S
InChIInChI=1S/C11H24S/c1-5-8-10(6-2)11(7-3)9(4)12/h9-12H,5-8H2,1-4H3
InChIKeyITAJTKCZBBYMTE-UHFFFAOYSA-N
MW188.38 g/mol
LogP4.16
Rot. Bonds6

About 3,4-diethylheptane-2-thiol

3,4-diethylheptane-2-thiol (PubChem CID 174326540) has the molecular formula C11H24S and a molecular weight of 188.38 g/mol. Its IUPAC name is 3,4-diethylheptane-2-thiol.

Molecular Properties

Compound Name3,4-diethylheptane-2-thiol
PubChem CID174326540
Molecular FormulaC11H24S
Molecular Weight188.38 g/mol
Exact Mass188.16
IUPAC Name3,4-diethylheptane-2-thiol
SMILESCCCC(CC)C(CC)C(C)S
InChIInChI=1S/C11H24S/c1-5-8-10(6-2)11(7-3)9(4)12/h9-12H,5-8H2,1-4H3
InChIKeyITAJTKCZBBYMTE-UHFFFAOYSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.38
LogP ≤ 54.16
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

4,5,6,7-tetraethyldecane
CID 101052128
3,4,5-triethyloctane
CID 57492611
4-ethyl-2-methylheptane-3-thiol
CID 123793265
4,5,7-triethyl-3-methyl-6-propyldecane
CID 91308748
4,5-diethyloctane
CID 519254
5-ethyl-2-methyl-4-pentan-3-yloctane
CID 123673781
3,4-diethyl-N,2-dimethylheptan-1-amine
CID 123701896
(3R)-3-ethyl-2-methylhexane
CID 59954424
3,4-diethylheptane;ethane
CID 144734225
tris(3,4-diethylheptane);methane
CID 160558798
4-ethyl-5-pentan-2-yldecane
CID 123912945
4-ethyl-2-methyl-3-propan-2-ylheptane
CID 57491433

Frequently Asked Questions

What is the IUPAC name of 3,4-diethylheptane-2-thiol?
The IUPAC name of 3,4-diethylheptane-2-thiol (CID 174326540) is 3,4-diethylheptane-2-thiol.
What is the SMILES notation for 3,4-diethylheptane-2-thiol?
The canonical SMILES for 3,4-diethylheptane-2-thiol is CCCC(CC)C(CC)C(C)S.
What is the InChIKey of 3,4-diethylheptane-2-thiol?
The InChIKey is ITAJTKCZBBYMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24S/c1-5-8-10(6-2)11(7-3)9(4)12/h9-12H,5-8H2,1-4H3.
What are the key properties of 3,4-diethylheptane-2-thiol?
3,4-diethylheptane-2-thiol has a molecular weight of 188.38 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethylheptane-2-thiol is sourced from PubChem (CID 174326540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).