3-methylbut-3-ene-1-thiol

C5H9S+ — CID 135993201

IUPAC3-methylbut-3-ene-1-thiol
SMILESC=C([CH2+])CCS
InChIInChI=1S/C5H8S/c1-5(2)3-4-6/h1-4H2/p+1
InChIKeyBGKHQKRRKKBJIZ-UHFFFAOYSA-O
MW101.19 g/mol
LogP1.70
Rot. Bonds2

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

3-methylbut-3-ene-1-thiol (PubChem CID 135993201) has the molecular formula C5H9S+ and a molecular weight of 101.19 g/mol. Its IUPAC name is 3-methylbut-3-ene-1-thiol.

Molecular Properties

Compound Name3-methylbut-3-ene-1-thiol
PubChem CID135993201
Molecular FormulaC5H9S+
Molecular Weight101.19 g/mol
Exact Mass101.04
IUPAC Name3-methylbut-3-ene-1-thiol
SMILESC=C([CH2+])CCS
InChIInChI=1S/C5H8S/c1-5(2)3-4-6/h1-4H2/p+1
InChIKeyBGKHQKRRKKBJIZ-UHFFFAOYSA-O
XLogP1.70
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.19
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methanidyl-5-methylhexa-1,5-diene
CID 58948056
3-sulfanylprop-1-en-2-ol
CID 88524580
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CID 88758068
CID 132595858
CID 132595858
manganese;3-sulfanylpropanoic acid;zinc
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ethane-1,2-dithiol
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2-sulfanyl(1,2-13C2)ethanol
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disodium;3-sulfanylpropanoic acid;carbonate
CID 174941385
1,9-bis(sulfanyl)-5,5-bis(4-sulfanyl-2-sulfanylidenebutyl)nonane-3,7-dithione
CID 87547576
N-methyl-3-sulfanylpropanamide
CID 642906
azane;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;methyl 3-sulfanylpropanoate
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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-ene-1-thiol?
The IUPAC name of 3-methylbut-3-ene-1-thiol (CID 135993201) is 3-methylbut-3-ene-1-thiol.
What is the SMILES notation for 3-methylbut-3-ene-1-thiol?
The canonical SMILES for 3-methylbut-3-ene-1-thiol is C=C([CH2+])CCS.
What is the InChIKey of 3-methylbut-3-ene-1-thiol?
The InChIKey is BGKHQKRRKKBJIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8S/c1-5(2)3-4-6/h1-4H2/p+1.
What are the key properties of 3-methylbut-3-ene-1-thiol?
3-methylbut-3-ene-1-thiol has a molecular weight of 101.19 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-ene-1-thiol is sourced from PubChem (CID 135993201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).