1-propylsulfanylheptan-2-ol

C10H22OS — CID 65129828

IUPAC1-propylsulfanylheptan-2-ol
SMILESCCCCCC(O)CSCCC
InChIInChI=1S/C10H22OS/c1-3-5-6-7-10(11)9-12-8-4-2/h10-11H,3-9H2,1-2H3
InChIKeyMWOFUQCWDQOASM-UHFFFAOYSA-N
MW190.35 g/mol
LogP3.07
Rot. Bonds8

About 1-propylsulfanylheptan-2-ol

1-propylsulfanylheptan-2-ol (PubChem CID 65129828) has the molecular formula C10H22OS and a molecular weight of 190.35 g/mol. Its IUPAC name is 1-propylsulfanylheptan-2-ol.

Molecular Properties

Compound Name1-propylsulfanylheptan-2-ol
PubChem CID65129828
Molecular FormulaC10H22OS
Molecular Weight190.35 g/mol
Exact Mass190.14
IUPAC Name1-propylsulfanylheptan-2-ol
SMILESCCCCCC(O)CSCCC
InChIInChI=1S/C10H22OS/c1-3-5-6-7-10(11)9-12-8-4-2/h10-11H,3-9H2,1-2H3
InChIKeyMWOFUQCWDQOASM-UHFFFAOYSA-N
XLogP3.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.35
LogP ≤ 53.07
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-propylsulfanylheptan-2-ol?
The IUPAC name of 1-propylsulfanylheptan-2-ol (CID 65129828) is 1-propylsulfanylheptan-2-ol.
What is the SMILES notation for 1-propylsulfanylheptan-2-ol?
The canonical SMILES for 1-propylsulfanylheptan-2-ol is CCCCCC(O)CSCCC.
What is the InChIKey of 1-propylsulfanylheptan-2-ol?
The InChIKey is MWOFUQCWDQOASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22OS/c1-3-5-6-7-10(11)9-12-8-4-2/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-propylsulfanylheptan-2-ol?
1-propylsulfanylheptan-2-ol has a molecular weight of 190.35 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfanylheptan-2-ol is sourced from PubChem (CID 65129828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).