4-(cyclopropen-1-yl)-3-methylbutane-2-thiol

C8H14S — CID 89333558

IUPAC4-(cyclopropen-1-yl)-3-methylbutane-2-thiol
SMILESCC(S)C(C)CC1=CC1
InChIInChI=1S/C8H14S/c1-6(7(2)9)5-8-3-4-8/h3,6-7,9H,4-5H2,1-2H3
InChIKeyIFGKUFGSCZIDDI-UHFFFAOYSA-N
MW142.27 g/mol
LogP2.66
Rot. Bonds3

About 4-(cyclopropen-1-yl)-3-methylbutane-2-thiol

4-(cyclopropen-1-yl)-3-methylbutane-2-thiol (PubChem CID 89333558) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is 4-(cyclopropen-1-yl)-3-methylbutane-2-thiol.

Molecular Properties

Compound Name4-(cyclopropen-1-yl)-3-methylbutane-2-thiol
PubChem CID89333558
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name4-(cyclopropen-1-yl)-3-methylbutane-2-thiol
SMILESCC(S)C(C)CC1=CC1
InChIInChI=1S/C8H14S/c1-6(7(2)9)5-8-3-4-8/h3,6-7,9H,4-5H2,1-2H3
InChIKeyIFGKUFGSCZIDDI-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 52.66
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 4-(cyclopropen-1-yl)-3-methylbutane-2-thiol?
The IUPAC name of 4-(cyclopropen-1-yl)-3-methylbutane-2-thiol (CID 89333558) is 4-(cyclopropen-1-yl)-3-methylbutane-2-thiol.
What is the SMILES notation for 4-(cyclopropen-1-yl)-3-methylbutane-2-thiol?
The canonical SMILES for 4-(cyclopropen-1-yl)-3-methylbutane-2-thiol is CC(S)C(C)CC1=CC1.
What is the InChIKey of 4-(cyclopropen-1-yl)-3-methylbutane-2-thiol?
The InChIKey is IFGKUFGSCZIDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-6(7(2)9)5-8-3-4-8/h3,6-7,9H,4-5H2,1-2H3.
What are the key properties of 4-(cyclopropen-1-yl)-3-methylbutane-2-thiol?
4-(cyclopropen-1-yl)-3-methylbutane-2-thiol has a molecular weight of 142.27 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropen-1-yl)-3-methylbutane-2-thiol is sourced from PubChem (CID 89333558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).