[(1R)-1-[(2S)-2-(difluoromethyl)butyl]-3-methylcyclopent-2-en-1-yl]methanethiol

C12H20F2S — CID 168880775

IUPAC[(1R)-1-[(2S)-2-(difluoromethyl)butyl]-3-methylcyclopent-2-en-1-yl]methanethiol
SMILESCC[C@@H](C[C@@]1(CS)C=C(C)CC1)C(F)F
InChIInChI=1S/C12H20F2S/c1-3-10(11(13)14)7-12(8-15)5-4-9(2)6-12/h6,10-11,15H,3-5,7-8H2,1-2H3/t10-,12-/m0/s1
InChIKeyHRQIOXMOQHIIHY-JQWIXIFHSA-N
MW234.35 g/mol
LogP4.32
Rot. Bonds5

About [(1R)-1-[(2S)-2-(difluoromethyl)butyl]-3-methylcyclopent-2-en-1-yl]methanethiol

[(1R)-1-[(2S)-2-(difluoromethyl)butyl]-3-methylcyclopent-2-en-1-yl]methanethiol (PubChem CID 168880775) has the molecular formula C12H20F2S and a molecular weight of 234.35 g/mol. Its IUPAC name is [(1R)-1-[(2S)-2-(difluoromethyl)butyl]-3-methylcyclopent-2-en-1-yl]methanethiol.

Molecular Properties

Compound Name[(1R)-1-[(2S)-2-(difluoromethyl)butyl]-3-methylcyclopent-2-en-1-yl]methanethiol
PubChem CID168880775
Molecular FormulaC12H20F2S
Molecular Weight234.35 g/mol
Exact Mass234.13
IUPAC Name[(1R)-1-[(2S)-2-(difluoromethyl)butyl]-3-methylcyclopent-2-en-1-yl]methanethiol
SMILESCC[C@@H](C[C@@]1(CS)C=C(C)CC1)C(F)F
InChIInChI=1S/C12H20F2S/c1-3-10(11(13)14)7-12(8-15)5-4-9(2)6-12/h6,10-11,15H,3-5,7-8H2,1-2H3/t10-,12-/m0/s1
InChIKeyHRQIOXMOQHIIHY-JQWIXIFHSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 54.32
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 [(1R)-1-[(2S)-2-(difluoromethyl)butyl]-3-methylcyclopent-2-en-1-yl]methanethiol?
The IUPAC name of [(1R)-1-[(2S)-2-(difluoromethyl)butyl]-3-methylcyclopent-2-en-1-yl]methanethiol (CID 168880775) is [(1R)-1-[(2S)-2-(difluoromethyl)butyl]-3-methylcyclopent-2-en-1-yl]methanethiol.
What is the SMILES notation for [(1R)-1-[(2S)-2-(difluoromethyl)butyl]-3-methylcyclopent-2-en-1-yl]methanethiol?
The canonical SMILES for [(1R)-1-[(2S)-2-(difluoromethyl)butyl]-3-methylcyclopent-2-en-1-yl]methanethiol is CC[C@@H](C[C@@]1(CS)C=C(C)CC1)C(F)F.
What is the InChIKey of [(1R)-1-[(2S)-2-(difluoromethyl)butyl]-3-methylcyclopent-2-en-1-yl]methanethiol?
The InChIKey is HRQIOXMOQHIIHY-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H20F2S/c1-3-10(11(13)14)7-12(8-15)5-4-9(2)6-12/h6,10-11,15H,3-5,7-8H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of [(1R)-1-[(2S)-2-(difluoromethyl)butyl]-3-methylcyclopent-2-en-1-yl]methanethiol?
[(1R)-1-[(2S)-2-(difluoromethyl)butyl]-3-methylcyclopent-2-en-1-yl]methanethiol has a molecular weight of 234.35 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S)-2-(difluoromethyl)butyl]-3-methylcyclopent-2-en-1-yl]methanethiol is sourced from PubChem (CID 168880775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).