3-cyclononylpentane-3-thiol

C14H28S — CID 88869699

IUPAC3-cyclononylpentane-3-thiol
SMILESCCC(S)(CC)C1CCCCCCCC1
InChIInChI=1S/C14H28S/c1-3-14(15,4-2)13-11-9-7-5-6-8-10-12-13/h13,15H,3-12H2,1-2H3
InChIKeyTXRQPZIBIOTKDA-UHFFFAOYSA-N
MW228.44 g/mol
LogP5.23
Rot. Bonds3

About 3-cyclononylpentane-3-thiol

3-cyclononylpentane-3-thiol (PubChem CID 88869699) has the molecular formula C14H28S and a molecular weight of 228.44 g/mol. Its IUPAC name is 3-cyclononylpentane-3-thiol.

Molecular Properties

Compound Name3-cyclononylpentane-3-thiol
PubChem CID88869699
Molecular FormulaC14H28S
Molecular Weight228.44 g/mol
Exact Mass228.19
IUPAC Name3-cyclononylpentane-3-thiol
SMILESCCC(S)(CC)C1CCCCCCCC1
InChIInChI=1S/C14H28S/c1-3-14(15,4-2)13-11-9-7-5-6-8-10-12-13/h13,15H,3-12H2,1-2H3
InChIKeyTXRQPZIBIOTKDA-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.44
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclononylpentane-3-thiol?
The IUPAC name of 3-cyclononylpentane-3-thiol (CID 88869699) is 3-cyclononylpentane-3-thiol.
What is the SMILES notation for 3-cyclononylpentane-3-thiol?
The canonical SMILES for 3-cyclononylpentane-3-thiol is CCC(S)(CC)C1CCCCCCCC1.
What is the InChIKey of 3-cyclononylpentane-3-thiol?
The InChIKey is TXRQPZIBIOTKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28S/c1-3-14(15,4-2)13-11-9-7-5-6-8-10-12-13/h13,15H,3-12H2,1-2H3.
What are the key properties of 3-cyclononylpentane-3-thiol?
3-cyclononylpentane-3-thiol has a molecular weight of 228.44 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclononylpentane-3-thiol is sourced from PubChem (CID 88869699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).