ethane;2-methyl-3-sulfanylphenol

C9H14OS — CID 143478327

IUPACethane;2-methyl-3-sulfanylphenol
SMILESCC.Cc1c(O)cccc1S
InChIInChI=1S/C7H8OS.C2H6/c1-5-6(8)3-2-4-7(5)9;1-2/h2-4,8-9H,1H3;1-2H3
InChIKeyINJPNIVCCNZAOK-UHFFFAOYSA-N
MW170.28 g/mol
LogP3.02
Rot. Bonds

About ethane;2-methyl-3-sulfanylphenol

ethane;2-methyl-3-sulfanylphenol (PubChem CID 143478327) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is ethane;2-methyl-3-sulfanylphenol.

Molecular Properties

Compound Nameethane;2-methyl-3-sulfanylphenol
PubChem CID143478327
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Nameethane;2-methyl-3-sulfanylphenol
SMILESCC.Cc1c(O)cccc1S
InChIInChI=1S/C7H8OS.C2H6/c1-5-6(8)3-2-4-7(5)9;1-2/h2-4,8-9H,1H3;1-2H3
InChIKeyINJPNIVCCNZAOK-UHFFFAOYSA-N
XLogP3.02
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 53.02
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-methylbenzene-1,3-diol
CID 139200813
aluminum 2,3-dimethylbenzenethiol
CID 19021809
2-methyl-3-(2-methylphenyl)sulfanylbenzenethiol
CID 54090718
2-phenyl-3-sulfanylphenol
CID 22259596
3-chloro-2-methylbenzenethiol;hydrochloride;tetrahydrofluoride
CID 173469109
bis(2,3-dimethylphenol);zirconium(2+);dichloride
CID 174478108
2-methylbenzene-1,3-diol;phenol
CID 161016987
2,3-dimethylbenzene-1,4-diol;hydrate
CID 172699169
2,3-dimethylphenol;bis(2-methylphenol)
CID 67655814
3-amino-2-methylphenol;hydrate
CID 175262808
1-(2-methyl-3-sulfanylphenyl)propan-1-one
CID 131052001
2,3-dimethylbenzenethiol;4-methylbenzenethiol
CID 67042315

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-3-sulfanylphenol?
The IUPAC name of ethane;2-methyl-3-sulfanylphenol (CID 143478327) is ethane;2-methyl-3-sulfanylphenol.
What is the SMILES notation for ethane;2-methyl-3-sulfanylphenol?
The canonical SMILES for ethane;2-methyl-3-sulfanylphenol is CC.Cc1c(O)cccc1S.
What is the InChIKey of ethane;2-methyl-3-sulfanylphenol?
The InChIKey is INJPNIVCCNZAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS.C2H6/c1-5-6(8)3-2-4-7(5)9;1-2/h2-4,8-9H,1H3;1-2H3.
What are the key properties of ethane;2-methyl-3-sulfanylphenol?
ethane;2-methyl-3-sulfanylphenol has a molecular weight of 170.28 g/mol, XLogP of 3.02, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-3-sulfanylphenol is sourced from PubChem (CID 143478327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).