3,4-diethylhexane-3-thiol

C10H22S — CID 89412081

IUPAC3,4-diethylhexane-3-thiol
SMILESCCC(CC)C(S)(CC)CC
InChIInChI=1S/C10H22S/c1-5-9(6-2)10(11,7-3)8-4/h9,11H,5-8H2,1-4H3
InChIKeyFPNREXBZVIBEHI-UHFFFAOYSA-N
MW174.35 g/mol
LogP3.91
Rot. Bonds5

About 3,4-diethylhexane-3-thiol

3,4-diethylhexane-3-thiol (PubChem CID 89412081) has the molecular formula C10H22S and a molecular weight of 174.35 g/mol. Its IUPAC name is 3,4-diethylhexane-3-thiol.

Molecular Properties

Compound Name3,4-diethylhexane-3-thiol
PubChem CID89412081
Molecular FormulaC10H22S
Molecular Weight174.35 g/mol
Exact Mass174.14
IUPAC Name3,4-diethylhexane-3-thiol
SMILESCCC(CC)C(S)(CC)CC
InChIInChI=1S/C10H22S/c1-5-9(6-2)10(11,7-3)8-4/h9,11H,5-8H2,1-4H3
InChIKeyFPNREXBZVIBEHI-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.35
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

4-(aminomethyl)-3-ethylhexane-3-thiol
CID 174325507
4-amino-3-ethylhexane-3-thiol
CID 19896314
3,4-diethylheptan-3-ylphosphane;hydrobromide
CID 173000977
3,5-diethyl-4,4-difluoroheptane
CID 137390783
(3-chloro-4-ethylhexan-3-yl)phosphane
CID 175161626
3,4-diethylnonan-3-amine;hydrobromide
CID 173157604
3,4-diethylundecan-3-amine;hydrobromide
CID 173157515
(4S)-3,5-diethyl-4-fluoro-3,4-dimethylheptane
CID 156674441
3,4-diethyl-4,5-dimethylheptane
CID 57491367
2,3-dimethylpentane-2-thiol
CID 90985123
3,4-diethylhexan-3-yl(triethyl)azanium chloride
CID 172845658
4-ethylheptane-3,3-diamine
CID 87457758

Frequently Asked Questions

What is the IUPAC name of 3,4-diethylhexane-3-thiol?
The IUPAC name of 3,4-diethylhexane-3-thiol (CID 89412081) is 3,4-diethylhexane-3-thiol.
What is the SMILES notation for 3,4-diethylhexane-3-thiol?
The canonical SMILES for 3,4-diethylhexane-3-thiol is CCC(CC)C(S)(CC)CC.
What is the InChIKey of 3,4-diethylhexane-3-thiol?
The InChIKey is FPNREXBZVIBEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S/c1-5-9(6-2)10(11,7-3)8-4/h9,11H,5-8H2,1-4H3.
What are the key properties of 3,4-diethylhexane-3-thiol?
3,4-diethylhexane-3-thiol has a molecular weight of 174.35 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethylhexane-3-thiol is sourced from PubChem (CID 89412081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).