2-methyl-1-[2-(2-methyl-2-sulfanylpropyl)phenyl]propan-2-ol

C14H22OS — CID 10514116

IUPAC2-methyl-1-[2-(2-methyl-2-sulfanylpropyl)phenyl]propan-2-ol
SMILESCC(C)(O)Cc1ccccc1CC(C)(C)S
InChIInChI=1S/C14H22OS/c1-13(2,15)9-11-7-5-6-8-12(11)10-14(3,4)16/h5-8,15-16H,9-10H2,1-4H3
InChIKeyLROWMVUYROVUQJ-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.25
Rot. Bonds4

About 2-methyl-1-[2-(2-methyl-2-sulfanylpropyl)phenyl]propan-2-ol

2-methyl-1-[2-(2-methyl-2-sulfanylpropyl)phenyl]propan-2-ol (PubChem CID 10514116) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methyl-2-sulfanylpropyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methyl-2-sulfanylpropyl)phenyl]propan-2-ol
PubChem CID10514116
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name2-methyl-1-[2-(2-methyl-2-sulfanylpropyl)phenyl]propan-2-ol
SMILESCC(C)(O)Cc1ccccc1CC(C)(C)S
InChIInChI=1S/C14H22OS/c1-13(2,15)9-11-7-5-6-8-12(11)10-14(3,4)16/h5-8,15-16H,9-10H2,1-4H3
InChIKeyLROWMVUYROVUQJ-UHFFFAOYSA-N
XLogP3.25
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-1-[2-(2-methyl-2-sulfanylpropyl)phenyl]propan-2-ol?
The IUPAC name of 2-methyl-1-[2-(2-methyl-2-sulfanylpropyl)phenyl]propan-2-ol (CID 10514116) is 2-methyl-1-[2-(2-methyl-2-sulfanylpropyl)phenyl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[2-(2-methyl-2-sulfanylpropyl)phenyl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[2-(2-methyl-2-sulfanylpropyl)phenyl]propan-2-ol is CC(C)(O)Cc1ccccc1CC(C)(C)S.
What is the InChIKey of 2-methyl-1-[2-(2-methyl-2-sulfanylpropyl)phenyl]propan-2-ol?
The InChIKey is LROWMVUYROVUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-13(2,15)9-11-7-5-6-8-12(11)10-14(3,4)16/h5-8,15-16H,9-10H2,1-4H3.
What are the key properties of 2-methyl-1-[2-(2-methyl-2-sulfanylpropyl)phenyl]propan-2-ol?
2-methyl-1-[2-(2-methyl-2-sulfanylpropyl)phenyl]propan-2-ol has a molecular weight of 238.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methyl-2-sulfanylpropyl)phenyl]propan-2-ol is sourced from PubChem (CID 10514116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).