2-methylbut-3-ene-1-thiol

C5H10S — CID 544256

IUPAC2-methylbut-3-ene-1-thiol
SMILESC=CC(C)CS
InChIInChI=1S/C5H10S/c1-3-5(2)4-6/h3,5-6H,1,4H2,2H3
InChIKeyRYHDBGRZBVURSR-UHFFFAOYSA-N
MW102.20 g/mol
LogP1.74
Rot. Bonds2

About 2-methylbut-3-ene-1-thiol

2-methylbut-3-ene-1-thiol (PubChem CID 544256) has the molecular formula C5H10S and a molecular weight of 102.20 g/mol. Its IUPAC name is 2-methylbut-3-ene-1-thiol.

Molecular Properties

Compound Name2-methylbut-3-ene-1-thiol
PubChem CID544256
Molecular FormulaC5H10S
Molecular Weight102.20 g/mol
Exact Mass102.05
IUPAC Name2-methylbut-3-ene-1-thiol
SMILESC=CC(C)CS
InChIInChI=1S/C5H10S/c1-3-5(2)4-6/h3,5-6H,1,4H2,2H3
InChIKeyRYHDBGRZBVURSR-UHFFFAOYSA-N
XLogP1.74
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.20
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 2-methylbut-3-ene-1-thiol?
The IUPAC name of 2-methylbut-3-ene-1-thiol (CID 544256) is 2-methylbut-3-ene-1-thiol.
What is the SMILES notation for 2-methylbut-3-ene-1-thiol?
The canonical SMILES for 2-methylbut-3-ene-1-thiol is C=CC(C)CS.
What is the InChIKey of 2-methylbut-3-ene-1-thiol?
The InChIKey is RYHDBGRZBVURSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10S/c1-3-5(2)4-6/h3,5-6H,1,4H2,2H3.
What are the key properties of 2-methylbut-3-ene-1-thiol?
2-methylbut-3-ene-1-thiol has a molecular weight of 102.20 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-ene-1-thiol is sourced from PubChem (CID 544256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).