1-hexylsulfanylheptan-2-ol

C13H28OS — CID 138857503

IUPAC1-hexylsulfanylheptan-2-ol
SMILESCCCCCCSCC(O)CCCCC
InChIInChI=1S/C13H28OS/c1-3-5-7-9-11-15-12-13(14)10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyTUNMRSAMBPVCIF-UHFFFAOYSA-N
MW232.43 g/mol
LogP4.24
Rot. Bonds11

About 1-hexylsulfanylheptan-2-ol

1-hexylsulfanylheptan-2-ol (PubChem CID 138857503) has the molecular formula C13H28OS and a molecular weight of 232.43 g/mol. Its IUPAC name is 1-hexylsulfanylheptan-2-ol.

Molecular Properties

Compound Name1-hexylsulfanylheptan-2-ol
PubChem CID138857503
Molecular FormulaC13H28OS
Molecular Weight232.43 g/mol
Exact Mass232.19
IUPAC Name1-hexylsulfanylheptan-2-ol
SMILESCCCCCCSCC(O)CCCCC
InChIInChI=1S/C13H28OS/c1-3-5-7-9-11-15-12-13(14)10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyTUNMRSAMBPVCIF-UHFFFAOYSA-N
XLogP4.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexylsulfanylheptan-2-ol?
The IUPAC name of 1-hexylsulfanylheptan-2-ol (CID 138857503) is 1-hexylsulfanylheptan-2-ol.
What is the SMILES notation for 1-hexylsulfanylheptan-2-ol?
The canonical SMILES for 1-hexylsulfanylheptan-2-ol is CCCCCCSCC(O)CCCCC.
What is the InChIKey of 1-hexylsulfanylheptan-2-ol?
The InChIKey is TUNMRSAMBPVCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28OS/c1-3-5-7-9-11-15-12-13(14)10-8-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 1-hexylsulfanylheptan-2-ol?
1-hexylsulfanylheptan-2-ol has a molecular weight of 232.43 g/mol, XLogP of 4.24, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfanylheptan-2-ol is sourced from PubChem (CID 138857503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).