ethane;3-(4-propan-2-ylphenyl)propane-1-thiol

C14H24S — CID 144873954

IUPACethane;3-(4-propan-2-ylphenyl)propane-1-thiol
SMILESCC.CC(C)c1ccc(CCCS)cc1
InChIInChI=1S/C12H18S.C2H6/c1-10(2)12-7-5-11(6-8-12)4-3-9-13;1-2/h5-8,10,13H,3-4,9H2,1-2H3;1-2H3
InChIKeyJVNAQCNPPZGJHL-UHFFFAOYSA-N
MW224.41 g/mol
LogP4.70
Rot. Bonds4

About ethane;3-(4-propan-2-ylphenyl)propane-1-thiol

ethane;3-(4-propan-2-ylphenyl)propane-1-thiol (PubChem CID 144873954) has the molecular formula C14H24S and a molecular weight of 224.41 g/mol. Its IUPAC name is ethane;3-(4-propan-2-ylphenyl)propane-1-thiol.

Molecular Properties

Compound Nameethane;3-(4-propan-2-ylphenyl)propane-1-thiol
PubChem CID144873954
Molecular FormulaC14H24S
Molecular Weight224.41 g/mol
Exact Mass224.16
IUPAC Nameethane;3-(4-propan-2-ylphenyl)propane-1-thiol
SMILESCC.CC(C)c1ccc(CCCS)cc1
InChIInChI=1S/C12H18S.C2H6/c1-10(2)12-7-5-11(6-8-12)4-3-9-13;1-2/h5-8,10,13H,3-4,9H2,1-2H3;1-2H3
InChIKeyJVNAQCNPPZGJHL-UHFFFAOYSA-N
XLogP4.70
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.41
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-propan-2-ylphenyl)propane-1-thiol?
The IUPAC name of ethane;3-(4-propan-2-ylphenyl)propane-1-thiol (CID 144873954) is ethane;3-(4-propan-2-ylphenyl)propane-1-thiol.
What is the SMILES notation for ethane;3-(4-propan-2-ylphenyl)propane-1-thiol?
The canonical SMILES for ethane;3-(4-propan-2-ylphenyl)propane-1-thiol is CC.CC(C)c1ccc(CCCS)cc1.
What is the InChIKey of ethane;3-(4-propan-2-ylphenyl)propane-1-thiol?
The InChIKey is JVNAQCNPPZGJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S.C2H6/c1-10(2)12-7-5-11(6-8-12)4-3-9-13;1-2/h5-8,10,13H,3-4,9H2,1-2H3;1-2H3.
What are the key properties of ethane;3-(4-propan-2-ylphenyl)propane-1-thiol?
ethane;3-(4-propan-2-ylphenyl)propane-1-thiol has a molecular weight of 224.41 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4-propan-2-ylphenyl)propane-1-thiol is sourced from PubChem (CID 144873954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).