3-ethyl-4-propan-2-yl-2-sulfanylphenol

C11H16OS — CID 54182488

IUPAC3-ethyl-4-propan-2-yl-2-sulfanylphenol
SMILESCCc1c(C(C)C)ccc(O)c1S
InChIInChI=1S/C11H16OS/c1-4-8-9(7(2)3)5-6-10(12)11(8)13/h5-7,12-13H,4H2,1-3H3
InChIKeyPCUKNHGUDWSIGU-UHFFFAOYSA-N
MW196.31 g/mol
LogP3.37
Rot. Bonds2

About 3-ethyl-4-propan-2-yl-2-sulfanylphenol

3-ethyl-4-propan-2-yl-2-sulfanylphenol (PubChem CID 54182488) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is 3-ethyl-4-propan-2-yl-2-sulfanylphenol.

Molecular Properties

Compound Name3-ethyl-4-propan-2-yl-2-sulfanylphenol
PubChem CID54182488
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name3-ethyl-4-propan-2-yl-2-sulfanylphenol
SMILESCCc1c(C(C)C)ccc(O)c1S
InChIInChI=1S/C11H16OS/c1-4-8-9(7(2)3)5-6-10(12)11(8)13/h5-7,12-13H,4H2,1-3H3
InChIKeyPCUKNHGUDWSIGU-UHFFFAOYSA-N
XLogP3.37
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 53.37
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

2,3-bis(2-methylpropyl)-4-propan-2-ylphenol
CID 139802113
2-ethyl-3-methyl-6-propan-2-ylphenol
CID 141031385
2-ethyl-4-methyl-3-sulfanylphenol
CID 167217471
2-(2-hydroxyethyl)-3,6-di(propan-2-yl)phenol
CID 117318714
ethane;2-propan-2-ylbenzene-1,4-diol
CID 142526046
2-(2-amino-2-methylpropyl)-6-ethyl-3-propan-2-ylphenol
CID 117343674
2-ethyl-3-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 155183412
2-ethyl-3-propan-2-ylbenzoic acid
CID 89352889
2-(3-aminopropyl)-6-ethyl-3-propan-2-ylphenol
CID 117316995
3-butan-2-yl-6-propan-2-ylbenzene-1,2-diol
CID 146417092
2-ethyl-3,4-difluorophenol
CID 130218632
3,4-dihexyl-2-sulfanylphenol
CID 150068054

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-propan-2-yl-2-sulfanylphenol?
The IUPAC name of 3-ethyl-4-propan-2-yl-2-sulfanylphenol (CID 54182488) is 3-ethyl-4-propan-2-yl-2-sulfanylphenol.
What is the SMILES notation for 3-ethyl-4-propan-2-yl-2-sulfanylphenol?
The canonical SMILES for 3-ethyl-4-propan-2-yl-2-sulfanylphenol is CCc1c(C(C)C)ccc(O)c1S.
What is the InChIKey of 3-ethyl-4-propan-2-yl-2-sulfanylphenol?
The InChIKey is PCUKNHGUDWSIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-4-8-9(7(2)3)5-6-10(12)11(8)13/h5-7,12-13H,4H2,1-3H3.
What are the key properties of 3-ethyl-4-propan-2-yl-2-sulfanylphenol?
3-ethyl-4-propan-2-yl-2-sulfanylphenol has a molecular weight of 196.31 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-propan-2-yl-2-sulfanylphenol is sourced from PubChem (CID 54182488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).