4-ethylhexane-3-thiol

C8H18S — CID 22597209

IUPAC4-ethylhexane-3-thiol
SMILESCCC(S)C(CC)CC
InChIInChI=1S/C8H18S/c1-4-7(5-2)8(9)6-3/h7-9H,4-6H2,1-3H3
InChIKeyXCZNEWTURLCNBJ-UHFFFAOYSA-N
MW146.30 g/mol
LogP3.13
Rot. Bonds4

About 4-ethylhexane-3-thiol

4-ethylhexane-3-thiol (PubChem CID 22597209) has the molecular formula C8H18S and a molecular weight of 146.30 g/mol. Its IUPAC name is 4-ethylhexane-3-thiol.

Molecular Properties

Compound Name4-ethylhexane-3-thiol
PubChem CID22597209
Molecular FormulaC8H18S
Molecular Weight146.30 g/mol
Exact Mass146.11
IUPAC Name4-ethylhexane-3-thiol
SMILESCCC(S)C(CC)CC
InChIInChI=1S/C8H18S/c1-4-7(5-2)8(9)6-3/h7-9H,4-6H2,1-3H3
InChIKeyXCZNEWTURLCNBJ-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.30
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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Frequently Asked Questions

What is the IUPAC name of 4-ethylhexane-3-thiol?
The IUPAC name of 4-ethylhexane-3-thiol (CID 22597209) is 4-ethylhexane-3-thiol.
What is the SMILES notation for 4-ethylhexane-3-thiol?
The canonical SMILES for 4-ethylhexane-3-thiol is CCC(S)C(CC)CC.
What is the InChIKey of 4-ethylhexane-3-thiol?
The InChIKey is XCZNEWTURLCNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S/c1-4-7(5-2)8(9)6-3/h7-9H,4-6H2,1-3H3.
What are the key properties of 4-ethylhexane-3-thiol?
4-ethylhexane-3-thiol has a molecular weight of 146.30 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylhexane-3-thiol is sourced from PubChem (CID 22597209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).