7-(disulfanyl)heptan-2-ol

C7H16OS2 — CID 18690225

IUPAC7-(disulfanyl)heptan-2-ol
SMILESCC(O)CCCCCSS
InChIInChI=1S/C7H16OS2/c1-7(8)5-3-2-4-6-10-9/h7-9H,2-6H2,1H3
InChIKeySSXCOMDOCLNABR-UHFFFAOYSA-N
MW180.34 g/mol
LogP2.51
Rot. Bonds6

About 7-(disulfanyl)heptan-2-ol

7-(disulfanyl)heptan-2-ol (PubChem CID 18690225) has the molecular formula C7H16OS2 and a molecular weight of 180.34 g/mol. Its IUPAC name is 7-(disulfanyl)heptan-2-ol.

Molecular Properties

Compound Name7-(disulfanyl)heptan-2-ol
PubChem CID18690225
Molecular FormulaC7H16OS2
Molecular Weight180.34 g/mol
Exact Mass180.06
IUPAC Name7-(disulfanyl)heptan-2-ol
SMILESCC(O)CCCCCSS
InChIInChI=1S/C7H16OS2/c1-7(8)5-3-2-4-6-10-9/h7-9H,2-6H2,1H3
InChIKeySSXCOMDOCLNABR-UHFFFAOYSA-N
XLogP2.51
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(disulfanyl)heptan-2-ol?
The IUPAC name of 7-(disulfanyl)heptan-2-ol (CID 18690225) is 7-(disulfanyl)heptan-2-ol.
What is the SMILES notation for 7-(disulfanyl)heptan-2-ol?
The canonical SMILES for 7-(disulfanyl)heptan-2-ol is CC(O)CCCCCSS.
What is the InChIKey of 7-(disulfanyl)heptan-2-ol?
The InChIKey is SSXCOMDOCLNABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16OS2/c1-7(8)5-3-2-4-6-10-9/h7-9H,2-6H2,1H3.
What are the key properties of 7-(disulfanyl)heptan-2-ol?
7-(disulfanyl)heptan-2-ol has a molecular weight of 180.34 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(disulfanyl)heptan-2-ol is sourced from PubChem (CID 18690225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).