2-[4-(1-methylcyclopropyl)phenyl]propane-2-thiol

C13H18S — CID 123237459

IUPAC2-[4-(1-methylcyclopropyl)phenyl]propane-2-thiol
SMILESCC(C)(S)c1ccc(C2(C)CC2)cc1
InChIInChI=1S/C13H18S/c1-12(2,14)10-4-6-11(7-5-10)13(3)8-9-13/h4-7,14H,8-9H2,1-3H3
InChIKeyREXFEAQAVGHQRE-UHFFFAOYSA-N
MW206.35 g/mol
LogP3.90
Rot. Bonds2

About 2-[4-(1-methylcyclopropyl)phenyl]propane-2-thiol

2-[4-(1-methylcyclopropyl)phenyl]propane-2-thiol (PubChem CID 123237459) has the molecular formula C13H18S and a molecular weight of 206.35 g/mol. Its IUPAC name is 2-[4-(1-methylcyclopropyl)phenyl]propane-2-thiol.

Molecular Properties

Compound Name2-[4-(1-methylcyclopropyl)phenyl]propane-2-thiol
PubChem CID123237459
Molecular FormulaC13H18S
Molecular Weight206.35 g/mol
Exact Mass206.11
IUPAC Name2-[4-(1-methylcyclopropyl)phenyl]propane-2-thiol
SMILESCC(C)(S)c1ccc(C2(C)CC2)cc1
InChIInChI=1S/C13H18S/c1-12(2,14)10-4-6-11(7-5-10)13(3)8-9-13/h4-7,14H,8-9H2,1-3H3
InChIKeyREXFEAQAVGHQRE-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylcyclopropyl)phenyl]propane-2-thiol?
The IUPAC name of 2-[4-(1-methylcyclopropyl)phenyl]propane-2-thiol (CID 123237459) is 2-[4-(1-methylcyclopropyl)phenyl]propane-2-thiol.
What is the SMILES notation for 2-[4-(1-methylcyclopropyl)phenyl]propane-2-thiol?
The canonical SMILES for 2-[4-(1-methylcyclopropyl)phenyl]propane-2-thiol is CC(C)(S)c1ccc(C2(C)CC2)cc1.
What is the InChIKey of 2-[4-(1-methylcyclopropyl)phenyl]propane-2-thiol?
The InChIKey is REXFEAQAVGHQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S/c1-12(2,14)10-4-6-11(7-5-10)13(3)8-9-13/h4-7,14H,8-9H2,1-3H3.
What are the key properties of 2-[4-(1-methylcyclopropyl)phenyl]propane-2-thiol?
2-[4-(1-methylcyclopropyl)phenyl]propane-2-thiol has a molecular weight of 206.35 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylcyclopropyl)phenyl]propane-2-thiol is sourced from PubChem (CID 123237459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).