3-methylbut-2-ene-2-thiol

C5H10S — CID 19937202

IUPAC3-methylbut-2-ene-2-thiol
SMILESCC(C)=C(C)S
InChIInChI=1S/C5H10S/c1-4(2)5(3)6/h6H,1-3H3
InChIKeyGIXSZHICAROZIJ-UHFFFAOYSA-N
MW102.20 g/mol
LogP2.23
Rot. Bonds

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

3-methylbut-2-ene-2-thiol (PubChem CID 19937202) has the molecular formula C5H10S and a molecular weight of 102.20 g/mol. Its IUPAC name is 3-methylbut-2-ene-2-thiol.

Molecular Properties

Compound Name3-methylbut-2-ene-2-thiol
PubChem CID19937202
Molecular FormulaC5H10S
Molecular Weight102.20 g/mol
Exact Mass102.05
IUPAC Name3-methylbut-2-ene-2-thiol
SMILESCC(C)=C(C)S
InChIInChI=1S/C5H10S/c1-4(2)5(3)6/h6H,1-3H3
InChIKeyGIXSZHICAROZIJ-UHFFFAOYSA-N
XLogP2.23
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.20
LogP ≤ 52.23
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-methylbut-2-ene-2-thiol?
The IUPAC name of 3-methylbut-2-ene-2-thiol (CID 19937202) is 3-methylbut-2-ene-2-thiol.
What is the SMILES notation for 3-methylbut-2-ene-2-thiol?
The canonical SMILES for 3-methylbut-2-ene-2-thiol is CC(C)=C(C)S.
What is the InChIKey of 3-methylbut-2-ene-2-thiol?
The InChIKey is GIXSZHICAROZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10S/c1-4(2)5(3)6/h6H,1-3H3.
What are the key properties of 3-methylbut-2-ene-2-thiol?
3-methylbut-2-ene-2-thiol has a molecular weight of 102.20 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-ene-2-thiol is sourced from PubChem (CID 19937202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).