heptadecane-1,3,6,6,9,9,17-heptathiol

C17H36S7 — CID 141396843

IUPACheptadecane-1,3,6,6,9,9,17-heptathiol
SMILESSCCCCCCCCC(S)(S)CCC(S)(S)CCC(S)CCS
InChIInChI=1S/C17H36S7/c18-13-6-4-2-1-3-5-9-16(21,22)11-12-17(23,24)10-7-15(20)8-14-19/h15,18-24H,1-14H2
InChIKeyZLHLJJFIRITOTA-UHFFFAOYSA-N
MW464.94 g/mol
LogP6.94
Rot. Bonds16

About heptadecane-1,3,6,6,9,9,17-heptathiol

heptadecane-1,3,6,6,9,9,17-heptathiol (PubChem CID 141396843) has the molecular formula C17H36S7 and a molecular weight of 464.94 g/mol. Its IUPAC name is heptadecane-1,3,6,6,9,9,17-heptathiol.

Molecular Properties

Compound Nameheptadecane-1,3,6,6,9,9,17-heptathiol
PubChem CID141396843
Molecular FormulaC17H36S7
Molecular Weight464.94 g/mol
Exact Mass464.09
IUPAC Nameheptadecane-1,3,6,6,9,9,17-heptathiol
SMILESSCCCCCCCCC(S)(S)CCC(S)(S)CCC(S)CCS
InChIInChI=1S/C17H36S7/c18-13-6-4-2-1-3-5-9-16(21,22)11-12-17(23,24)10-7-15(20)8-14-19/h15,18-24H,1-14H2
InChIKeyZLHLJJFIRITOTA-UHFFFAOYSA-N
XLogP6.94
TPSA0.00 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500464.94
LogP ≤ 56.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 heptadecane-1,3,6,6,9,9,17-heptathiol?
The IUPAC name of heptadecane-1,3,6,6,9,9,17-heptathiol (CID 141396843) is heptadecane-1,3,6,6,9,9,17-heptathiol.
What is the SMILES notation for heptadecane-1,3,6,6,9,9,17-heptathiol?
The canonical SMILES for heptadecane-1,3,6,6,9,9,17-heptathiol is SCCCCCCCCC(S)(S)CCC(S)(S)CCC(S)CCS.
What is the InChIKey of heptadecane-1,3,6,6,9,9,17-heptathiol?
The InChIKey is ZLHLJJFIRITOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36S7/c18-13-6-4-2-1-3-5-9-16(21,22)11-12-17(23,24)10-7-15(20)8-14-19/h15,18-24H,1-14H2.
What are the key properties of heptadecane-1,3,6,6,9,9,17-heptathiol?
heptadecane-1,3,6,6,9,9,17-heptathiol has a molecular weight of 464.94 g/mol, XLogP of 6.94, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecane-1,3,6,6,9,9,17-heptathiol is sourced from PubChem (CID 141396843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).