cis-(1R,2S)-2-but-3-enyl-1-methylcyclopropane-1-thiol

C8H14S — CID 89180553

IUPACcis-(1R,2S)-2-but-3-enyl-1-methylcyclopropane-1-thiol
SMILESC=CCC[C@H]1C[C@@]1(C)S
InChIInChI=1S/C8H14S/c1-3-4-5-7-6-8(7,2)9/h3,7,9H,1,4-6H2,2H3/t7-,8+/m0/s1
InChIKeyYQACDPLTUFOFTH-JGVFFNPUSA-N
MW142.27 g/mol
LogP2.66
Rot. Bonds3

About cis-(1R,2S)-2-but-3-enyl-1-methylcyclopropane-1-thiol

cis-(1R,2S)-2-but-3-enyl-1-methylcyclopropane-1-thiol (PubChem CID 89180553) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is cis-(1R,2S)-2-but-3-enyl-1-methylcyclopropane-1-thiol.

Molecular Properties

Compound Namecis-(1R,2S)-2-but-3-enyl-1-methylcyclopropane-1-thiol
PubChem CID89180553
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Namecis-(1R,2S)-2-but-3-enyl-1-methylcyclopropane-1-thiol
SMILESC=CCC[C@H]1C[C@@]1(C)S
InChIInChI=1S/C8H14S/c1-3-4-5-7-6-8(7,2)9/h3,7,9H,1,4-6H2,2H3/t7-,8+/m0/s1
InChIKeyYQACDPLTUFOFTH-JGVFFNPUSA-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 cis-(1R,2S)-2-but-3-enyl-1-methylcyclopropane-1-thiol?
The IUPAC name of cis-(1R,2S)-2-but-3-enyl-1-methylcyclopropane-1-thiol (CID 89180553) is cis-(1R,2S)-2-but-3-enyl-1-methylcyclopropane-1-thiol.
What is the SMILES notation for cis-(1R,2S)-2-but-3-enyl-1-methylcyclopropane-1-thiol?
The canonical SMILES for cis-(1R,2S)-2-but-3-enyl-1-methylcyclopropane-1-thiol is C=CCC[C@H]1C[C@@]1(C)S.
What is the InChIKey of cis-(1R,2S)-2-but-3-enyl-1-methylcyclopropane-1-thiol?
The InChIKey is YQACDPLTUFOFTH-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H14S/c1-3-4-5-7-6-8(7,2)9/h3,7,9H,1,4-6H2,2H3/t7-,8+/m0/s1.
What are the key properties of cis-(1R,2S)-2-but-3-enyl-1-methylcyclopropane-1-thiol?
cis-(1R,2S)-2-but-3-enyl-1-methylcyclopropane-1-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 cis-(1R,2S)-2-but-3-enyl-1-methylcyclopropane-1-thiol is sourced from PubChem (CID 89180553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).