butane-1-thiol

C4H10S — CID 8012

IUPACbutane-1-thiol
SMILESCCCCS
InChIInChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
InChIKeyWQAQPCDUOCURKW-UHFFFAOYSA-N
MW90.19 g/mol
LogP1.72
Rot. Bonds2

About butane-1-thiol

butane-1-thiol (PubChem CID 8012) has the molecular formula C4H10S and a molecular weight of 90.19 g/mol. Its IUPAC name is butane-1-thiol.

Molecular Properties

Compound Namebutane-1-thiol
PubChem CID8012
Molecular FormulaC4H10S
Molecular Weight90.19 g/mol
Exact Mass90.05
IUPAC Namebutane-1-thiol
SMILESCCCCS
InChIInChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
InChIKeyWQAQPCDUOCURKW-UHFFFAOYSA-N
XLogP1.72
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.19
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Dipropyl disulfide
CID 12377
Propyl mercaptan
CID 7848
2-Butanethiol
CID 10560
1-Hexanethiol
CID 8106
Dipropyl trisulfide
CID 22383
2-Propanethiol
CID 6364
Methyl propyl disulfide
CID 16592
1-Pentanethiol
CID 8067
2,3-Butanedithiol
CID 548353
Methyl propyl trisulfide
CID 5319765
Diisopropyl disulfide
CID 77932
2,3-Dimercaptopropane
CID 61217

Frequently Asked Questions

What is the IUPAC name of butane-1-thiol?
The IUPAC name of butane-1-thiol (CID 8012) is butane-1-thiol.
What is the SMILES notation for butane-1-thiol?
The canonical SMILES for butane-1-thiol is CCCCS.
What is the InChIKey of butane-1-thiol?
The InChIKey is WQAQPCDUOCURKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3.
What are the key properties of butane-1-thiol?
butane-1-thiol has a molecular weight of 90.19 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-thiol is sourced from PubChem (CID 8012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).