4-methyl-2-sulfanylhexane-3,3-diol

C7H16O2S — CID 88516020

IUPAC4-methyl-2-sulfanylhexane-3,3-diol
SMILESCCC(C)C(O)(O)C(C)S
InChIInChI=1S/C7H16O2S/c1-4-5(2)7(8,9)6(3)10/h5-6,8-10H,4H2,1-3H3
InChIKeyOOKPLSCWEZEWIO-UHFFFAOYSA-N
MW164.27 g/mol
LogP1.03
Rot. Bonds3

About 4-methyl-2-sulfanylhexane-3,3-diol

4-methyl-2-sulfanylhexane-3,3-diol (PubChem CID 88516020) has the molecular formula C7H16O2S and a molecular weight of 164.27 g/mol. Its IUPAC name is 4-methyl-2-sulfanylhexane-3,3-diol.

Molecular Properties

Compound Name4-methyl-2-sulfanylhexane-3,3-diol
PubChem CID88516020
Molecular FormulaC7H16O2S
Molecular Weight164.27 g/mol
Exact Mass164.09
IUPAC Name4-methyl-2-sulfanylhexane-3,3-diol
SMILESCCC(C)C(O)(O)C(C)S
InChIInChI=1S/C7H16O2S/c1-4-5(2)7(8,9)6(3)10/h5-6,8-10H,4H2,1-3H3
InChIKeyOOKPLSCWEZEWIO-UHFFFAOYSA-N
XLogP1.03
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-sulfanylhexane-3,3-diol?
The IUPAC name of 4-methyl-2-sulfanylhexane-3,3-diol (CID 88516020) is 4-methyl-2-sulfanylhexane-3,3-diol.
What is the SMILES notation for 4-methyl-2-sulfanylhexane-3,3-diol?
The canonical SMILES for 4-methyl-2-sulfanylhexane-3,3-diol is CCC(C)C(O)(O)C(C)S.
What is the InChIKey of 4-methyl-2-sulfanylhexane-3,3-diol?
The InChIKey is OOKPLSCWEZEWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S/c1-4-5(2)7(8,9)6(3)10/h5-6,8-10H,4H2,1-3H3.
What are the key properties of 4-methyl-2-sulfanylhexane-3,3-diol?
4-methyl-2-sulfanylhexane-3,3-diol has a molecular weight of 164.27 g/mol, XLogP of 1.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-sulfanylhexane-3,3-diol is sourced from PubChem (CID 88516020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).