4-(2-sulfanylpropan-2-yl)phenol

C9H12OS — CID 91874189

IUPAC4-(2-sulfanylpropan-2-yl)phenol
SMILESCC(C)(S)c1ccc(O)cc1
InChIInChI=1S/C9H12OS/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6,10-11H,1-2H3
InChIKeyYGAIJKBTNWOKNO-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.56
Rot. Bonds1

About 4-(2-sulfanylpropan-2-yl)phenol

4-(2-sulfanylpropan-2-yl)phenol (PubChem CID 91874189) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 4-(2-sulfanylpropan-2-yl)phenol.

Molecular Properties

Compound Name4-(2-sulfanylpropan-2-yl)phenol
PubChem CID91874189
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name4-(2-sulfanylpropan-2-yl)phenol
SMILESCC(C)(S)c1ccc(O)cc1
InChIInChI=1S/C9H12OS/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6,10-11H,1-2H3
InChIKeyYGAIJKBTNWOKNO-UHFFFAOYSA-N
XLogP2.56
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butylphenol;cobalt
CID 174380967
4-[2-[4-[2-(4-hydroxyphenyl)(1,3-13C2)propan-2-yl]phenyl](1,3-13C2)propan-2-yl]phenol
CID 139024042
bis(4-tert-butylphenol);zirconium
CID 87864994
4-tert-butylphenol;titanium
CID 20801499
4-tert-butylphenol;nickel
CID 162056786
disodium bisphenol-A
CID 66941220
1-(4-hydroxyphenyl)ethane-1,1-diol
CID 137436479
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;silver
CID 118588949
2-(4-bromophenyl)propane-2-thiol
CID 21489042
carbanide;tetrakis(4-[2-(4-hydroxyphenyl)propan-2-yl]phenol);tantalum
CID 20695639
disodium;hydride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 173033429
4-(2-methyl-3-sulfanylbutan-2-yl)phenol
CID 115020824

Frequently Asked Questions

What is the IUPAC name of 4-(2-sulfanylpropan-2-yl)phenol?
The IUPAC name of 4-(2-sulfanylpropan-2-yl)phenol (CID 91874189) is 4-(2-sulfanylpropan-2-yl)phenol.
What is the SMILES notation for 4-(2-sulfanylpropan-2-yl)phenol?
The canonical SMILES for 4-(2-sulfanylpropan-2-yl)phenol is CC(C)(S)c1ccc(O)cc1.
What is the InChIKey of 4-(2-sulfanylpropan-2-yl)phenol?
The InChIKey is YGAIJKBTNWOKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6,10-11H,1-2H3.
What are the key properties of 4-(2-sulfanylpropan-2-yl)phenol?
4-(2-sulfanylpropan-2-yl)phenol has a molecular weight of 168.26 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanylpropan-2-yl)phenol is sourced from PubChem (CID 91874189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).