5,5-dimethyl-1-sulfanylhexan-2-ol

C8H18OS — CID 54380478

IUPAC5,5-dimethyl-1-sulfanylhexan-2-ol
SMILESCC(C)(C)CCC(O)CS
InChIInChI=1S/C8H18OS/c1-8(2,3)5-4-7(9)6-10/h7,9-10H,4-6H2,1-3H3
InChIKeyUZNQFVHKHYVYQQ-UHFFFAOYSA-N
MW162.30 g/mol
LogP2.10
Rot. Bonds3

About 5,5-dimethyl-1-sulfanylhexan-2-ol

5,5-dimethyl-1-sulfanylhexan-2-ol (PubChem CID 54380478) has the molecular formula C8H18OS and a molecular weight of 162.30 g/mol. Its IUPAC name is 5,5-dimethyl-1-sulfanylhexan-2-ol.

Molecular Properties

Compound Name5,5-dimethyl-1-sulfanylhexan-2-ol
PubChem CID54380478
Molecular FormulaC8H18OS
Molecular Weight162.30 g/mol
Exact Mass162.11
IUPAC Name5,5-dimethyl-1-sulfanylhexan-2-ol
SMILESCC(C)(C)CCC(O)CS
InChIInChI=1S/C8H18OS/c1-8(2,3)5-4-7(9)6-10/h7,9-10H,4-6H2,1-3H3
InChIKeyUZNQFVHKHYVYQQ-UHFFFAOYSA-N
XLogP2.10
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.30
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5,5-dimethyl-1-sulfanylhexan-2-ol?
The IUPAC name of 5,5-dimethyl-1-sulfanylhexan-2-ol (CID 54380478) is 5,5-dimethyl-1-sulfanylhexan-2-ol.
What is the SMILES notation for 5,5-dimethyl-1-sulfanylhexan-2-ol?
The canonical SMILES for 5,5-dimethyl-1-sulfanylhexan-2-ol is CC(C)(C)CCC(O)CS.
What is the InChIKey of 5,5-dimethyl-1-sulfanylhexan-2-ol?
The InChIKey is UZNQFVHKHYVYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18OS/c1-8(2,3)5-4-7(9)6-10/h7,9-10H,4-6H2,1-3H3.
What are the key properties of 5,5-dimethyl-1-sulfanylhexan-2-ol?
5,5-dimethyl-1-sulfanylhexan-2-ol has a molecular weight of 162.30 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-sulfanylhexan-2-ol is sourced from PubChem (CID 54380478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).