tridecane-1-thiol

C13H28S — CID 29634

IUPACtridecane-1-thiol
SMILESCCCCCCCCCCCCCS
InChIInChI=1S/C13H28S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3
InChIKeyIPBROXKVGHZHJV-UHFFFAOYSA-N
MW216.43 g/mol
LogP5.23
Rot. Bonds11

About tridecane-1-thiol

tridecane-1-thiol (PubChem CID 29634) has the molecular formula C13H28S and a molecular weight of 216.43 g/mol. Its IUPAC name is tridecane-1-thiol.

Molecular Properties

Compound Nametridecane-1-thiol
PubChem CID29634
Molecular FormulaC13H28S
Molecular Weight216.43 g/mol
Exact Mass216.19
IUPAC Nametridecane-1-thiol
SMILESCCCCCCCCCCCCCS
InChIInChI=1S/C13H28S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3
InChIKeyIPBROXKVGHZHJV-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500216.43
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tridecane-1-thiol?
The IUPAC name of tridecane-1-thiol (CID 29634) is tridecane-1-thiol.
What is the SMILES notation for tridecane-1-thiol?
The canonical SMILES for tridecane-1-thiol is CCCCCCCCCCCCCS.
What is the InChIKey of tridecane-1-thiol?
The InChIKey is IPBROXKVGHZHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3.
What are the key properties of tridecane-1-thiol?
tridecane-1-thiol has a molecular weight of 216.43 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tridecane-1-thiol is sourced from PubChem (CID 29634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).