pentane-1-thiol

C5H12S — CID 8067

IUPACpentane-1-thiol
SMILESCCCCCS
InChIInChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3
InChIKeyZRKMQKLGEQPLNS-UHFFFAOYSA-N
MW104.22 g/mol
LogP2.11
Rot. Bonds3

About pentane-1-thiol

pentane-1-thiol (PubChem CID 8067) has the molecular formula C5H12S and a molecular weight of 104.22 g/mol. Its IUPAC name is pentane-1-thiol.

Molecular Properties

Compound Namepentane-1-thiol
PubChem CID8067
Molecular FormulaC5H12S
Molecular Weight104.22 g/mol
Exact Mass104.07
IUPAC Namepentane-1-thiol
SMILESCCCCCS
InChIInChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3
InChIKeyZRKMQKLGEQPLNS-UHFFFAOYSA-N
XLogP2.11
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.22
LogP ≤ 52.11
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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Related Compounds

Butanethiol
CID 8012
Propyl mercaptan
CID 7848
2-Butanethiol
CID 10560
1-Hexanethiol
CID 8106
2-Propanethiol
CID 6364
2,3-Butanedithiol
CID 548353
Amyl methyl disulfide
CID 522459
1,2-Butanedithiol
CID 61829
2-Pentanethiol
CID 62424
3-Pentanethiol
CID 69220
1,3-Butanedithiol
CID 520119
1-Pentanesulfenothioic acid
CID 21251947

Frequently Asked Questions

What is the IUPAC name of pentane-1-thiol?
The IUPAC name of pentane-1-thiol (CID 8067) is pentane-1-thiol.
What is the SMILES notation for pentane-1-thiol?
The canonical SMILES for pentane-1-thiol is CCCCCS.
What is the InChIKey of pentane-1-thiol?
The InChIKey is ZRKMQKLGEQPLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3.
What are the key properties of pentane-1-thiol?
pentane-1-thiol has a molecular weight of 104.22 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1-thiol is sourced from PubChem (CID 8067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).