heptadeca-8,11-diene-1-thiol

C17H32S — CID 76749812

IUPACheptadeca-8,11-diene-1-thiol
SMILESCCCCCC=CCC=CCCCCCCCS
InChIInChI=1S/C17H32S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,9-10,18H,2-5,8,11-17H2,1H3
InChIKeyGUSFZGHNKTZTEY-UHFFFAOYSA-N
MW268.51 g/mol
LogP6.34
Rot. Bonds13

About heptadeca-8,11-diene-1-thiol

heptadeca-8,11-diene-1-thiol (PubChem CID 76749812) has the molecular formula C17H32S and a molecular weight of 268.51 g/mol. Its IUPAC name is heptadeca-8,11-diene-1-thiol.

Molecular Properties

Compound Nameheptadeca-8,11-diene-1-thiol
PubChem CID76749812
Molecular FormulaC17H32S
Molecular Weight268.51 g/mol
Exact Mass268.22
IUPAC Nameheptadeca-8,11-diene-1-thiol
SMILESCCCCCC=CCC=CCCCCCCCS
InChIInChI=1S/C17H32S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,9-10,18H,2-5,8,11-17H2,1H3
InChIKeyGUSFZGHNKTZTEY-UHFFFAOYSA-N
XLogP6.34
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.51
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptadeca-8,11-diene-1-thiol?
The IUPAC name of heptadeca-8,11-diene-1-thiol (CID 76749812) is heptadeca-8,11-diene-1-thiol.
What is the SMILES notation for heptadeca-8,11-diene-1-thiol?
The canonical SMILES for heptadeca-8,11-diene-1-thiol is CCCCCC=CCC=CCCCCCCCS.
What is the InChIKey of heptadeca-8,11-diene-1-thiol?
The InChIKey is GUSFZGHNKTZTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,9-10,18H,2-5,8,11-17H2,1H3.
What are the key properties of heptadeca-8,11-diene-1-thiol?
heptadeca-8,11-diene-1-thiol has a molecular weight of 268.51 g/mol, XLogP of 6.34, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptadeca-8,11-diene-1-thiol is sourced from PubChem (CID 76749812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).