3-(2-methyl-3-methylidenecyclopropyl)propane-1-thiol

C8H14S — CID 123199267

IUPAC3-(2-methyl-3-methylidenecyclopropyl)propane-1-thiol
SMILESC=C1C(C)C1CCCS
InChIInChI=1S/C8H14S/c1-6-7(2)8(6)4-3-5-9/h7-9H,1,3-5H2,2H3
InChIKeyVDGNKAXVGRDCGF-UHFFFAOYSA-N
MW142.27 g/mol
LogP2.52
Rot. Bonds3

About 3-(2-methyl-3-methylidenecyclopropyl)propane-1-thiol

3-(2-methyl-3-methylidenecyclopropyl)propane-1-thiol (PubChem CID 123199267) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is 3-(2-methyl-3-methylidenecyclopropyl)propane-1-thiol.

Molecular Properties

Compound Name3-(2-methyl-3-methylidenecyclopropyl)propane-1-thiol
PubChem CID123199267
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name3-(2-methyl-3-methylidenecyclopropyl)propane-1-thiol
SMILESC=C1C(C)C1CCCS
InChIInChI=1S/C8H14S/c1-6-7(2)8(6)4-3-5-9/h7-9H,1,3-5H2,2H3
InChIKeyVDGNKAXVGRDCGF-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
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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Related Compounds

2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol
CID 171109146
3,11-Dimethyl-7-methylidenedodecane-1-thiol
CID 171109147
2-[(1S,2S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanethiol
CID 171109148
(2-Methylidenecyclohexyl)methanethiol
CID 15633292
2,4-Dimethylhex-1-ene-1-thiol
CID 59877406
cis-(1R,2S)-2-but-3-enyl-1-methylcyclopropane-1-thiol
CID 89180553
(Z)-2-propan-2-ylpent-1-ene-1-thiol
CID 89246786
4-(Cyclopropen-1-yl)-3-methylbutane-2-thiol
CID 89333558
6-Methyl-3-methylideneheptane-1-thiol
CID 89360898
2-Ethyl-4-methylidenehept-6-ene-1-thiol
CID 91523467
4-Methyl-2,5-dimethylidenecyclohexane-1-thiol
CID 123665007
4-(1-Methylsulfanylprop-1-en-2-yl)heptane
CID 123842045

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-methylidenecyclopropyl)propane-1-thiol?
The IUPAC name of 3-(2-methyl-3-methylidenecyclopropyl)propane-1-thiol (CID 123199267) is 3-(2-methyl-3-methylidenecyclopropyl)propane-1-thiol.
What is the SMILES notation for 3-(2-methyl-3-methylidenecyclopropyl)propane-1-thiol?
The canonical SMILES for 3-(2-methyl-3-methylidenecyclopropyl)propane-1-thiol is C=C1C(C)C1CCCS.
What is the InChIKey of 3-(2-methyl-3-methylidenecyclopropyl)propane-1-thiol?
The InChIKey is VDGNKAXVGRDCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-6-7(2)8(6)4-3-5-9/h7-9H,1,3-5H2,2H3.
What are the key properties of 3-(2-methyl-3-methylidenecyclopropyl)propane-1-thiol?
3-(2-methyl-3-methylidenecyclopropyl)propane-1-thiol has a molecular weight of 142.27 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-methylidenecyclopropyl)propane-1-thiol is sourced from PubChem (CID 123199267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).