ethane;3-propan-2-yl-4-sulfanylphenol

C13H24OS — CID 145374319

IUPACethane;3-propan-2-yl-4-sulfanylphenol
SMILESCC.CC.CC(C)c1cc(O)ccc1S
InChIInChI=1S/C9H12OS.2C2H6/c1-6(2)8-5-7(10)3-4-9(8)11;2*1-2/h3-6,10-11H,1-2H3;2*1-2H3
InChIKeyMLJJBUNFWXXPSG-UHFFFAOYSA-N
MW228.40 g/mol
LogP4.86
Rot. Bonds1

About ethane;3-propan-2-yl-4-sulfanylphenol

ethane;3-propan-2-yl-4-sulfanylphenol (PubChem CID 145374319) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is ethane;3-propan-2-yl-4-sulfanylphenol.

Molecular Properties

Compound Nameethane;3-propan-2-yl-4-sulfanylphenol
PubChem CID145374319
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Nameethane;3-propan-2-yl-4-sulfanylphenol
SMILESCC.CC.CC(C)c1cc(O)ccc1S
InChIInChI=1S/C9H12OS.2C2H6/c1-6(2)8-5-7(10)3-4-9(8)11;2*1-2/h3-6,10-11H,1-2H3;2*1-2H3
InChIKeyMLJJBUNFWXXPSG-UHFFFAOYSA-N
XLogP4.86
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.86
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

ethane;2-propan-2-ylbenzene-1,4-diol
CID 142526046
4-fluoro-2-propan-2-ylbenzenethiol
CID 67556850
1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione
CID 21279175
4-(hydroxymethyl)-3-propan-2-ylphenol
CID 22011208
2-propan-2-yl-4-[2-(3-propan-2-yl-4-sulfanylphenyl)propan-2-yl]benzenethiol
CID 155658153
4-[2-(4-hydroxy-2-propan-2-ylphenyl)butan-2-yl]-3-propan-2-ylphenol
CID 139772711
3-propan-2-yl-4-(2,2,2-trifluoroethyl)phenol
CID 166533091
5-hydroxy-2-propan-2-ylbenzaldehyde
CID 20673581
4-amino-3-[(1S)-1-amino-2-hydroxypropyl]phenol
CID 130658898
4-(1-hydroxyethyl)-3-(trifluoromethyl)phenol
CID 84673833
5-propan-2-ylnaphthalen-2-ol
CID 19011144
4-[bis(2-chloroethyl)amino]-3-propan-2-ylphenol
CID 10683831

Frequently Asked Questions

What is the IUPAC name of ethane;3-propan-2-yl-4-sulfanylphenol?
The IUPAC name of ethane;3-propan-2-yl-4-sulfanylphenol (CID 145374319) is ethane;3-propan-2-yl-4-sulfanylphenol.
What is the SMILES notation for ethane;3-propan-2-yl-4-sulfanylphenol?
The canonical SMILES for ethane;3-propan-2-yl-4-sulfanylphenol is CC.CC.CC(C)c1cc(O)ccc1S.
What is the InChIKey of ethane;3-propan-2-yl-4-sulfanylphenol?
The InChIKey is MLJJBUNFWXXPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS.2C2H6/c1-6(2)8-5-7(10)3-4-9(8)11;2*1-2/h3-6,10-11H,1-2H3;2*1-2H3.
What are the key properties of ethane;3-propan-2-yl-4-sulfanylphenol?
ethane;3-propan-2-yl-4-sulfanylphenol has a molecular weight of 228.40 g/mol, XLogP of 4.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-propan-2-yl-4-sulfanylphenol is sourced from PubChem (CID 145374319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).