4-(sulfanylmethyl)benzene-1,3-diol

C7H8O2S — CID 57214402

IUPAC4-(sulfanylmethyl)benzene-1,3-diol
SMILESOc1ccc(CS)c(O)c1
InChIInChI=1S/C7H8O2S/c8-6-2-1-5(4-10)7(9)3-6/h1-3,8-10H,4H2
InChIKeyFKKZVWDEVWMOHU-UHFFFAOYSA-N
MW156.21 g/mol
LogP1.53
Rot. Bonds1

About 4-(sulfanylmethyl)benzene-1,3-diol

4-(sulfanylmethyl)benzene-1,3-diol (PubChem CID 57214402) has the molecular formula C7H8O2S and a molecular weight of 156.21 g/mol. Its IUPAC name is 4-(sulfanylmethyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(sulfanylmethyl)benzene-1,3-diol
PubChem CID57214402
Molecular FormulaC7H8O2S
Molecular Weight156.21 g/mol
Exact Mass156.02
IUPAC Name4-(sulfanylmethyl)benzene-1,3-diol
SMILESOc1ccc(CS)c(O)c1
InChIInChI=1S/C7H8O2S/c8-6-2-1-5(4-10)7(9)3-6/h1-3,8-10H,4H2
InChIKeyFKKZVWDEVWMOHU-UHFFFAOYSA-N
XLogP1.53
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(sulfanylmethyl)phenol
CID 117219908
3-amino-4-(sulfanylmethyl)phenol
CID 117221455
3-methylsulfanyl-4-(sulfanylmethyl)phenol
CID 135196113
4-(fluoromethyl)benzene-1,3-diol
CID 91883667
4-ethylbenzene-1,3-diol
CID 17927
2-[(2,4-dihydroxyphenyl)methyl]benzene-1,3-diol
CID 86005366
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
2-(2,4-dihydroxyphenyl)-N'-hydroxyethanimidamide
CID 57270874
4-[(hydroxyamino)methyl]benzene-1,3-diol
CID 10261303
ethane;4-(fluoromethyl)benzene-1,3-diol
CID 172565118
4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
CID 138502169
4-ethylbenzene-1,3-diol;methoxymethane
CID 70585876

Frequently Asked Questions

What is the IUPAC name of 4-(sulfanylmethyl)benzene-1,3-diol?
The IUPAC name of 4-(sulfanylmethyl)benzene-1,3-diol (CID 57214402) is 4-(sulfanylmethyl)benzene-1,3-diol.
What is the SMILES notation for 4-(sulfanylmethyl)benzene-1,3-diol?
The canonical SMILES for 4-(sulfanylmethyl)benzene-1,3-diol is Oc1ccc(CS)c(O)c1.
What is the InChIKey of 4-(sulfanylmethyl)benzene-1,3-diol?
The InChIKey is FKKZVWDEVWMOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S/c8-6-2-1-5(4-10)7(9)3-6/h1-3,8-10H,4H2.
What are the key properties of 4-(sulfanylmethyl)benzene-1,3-diol?
4-(sulfanylmethyl)benzene-1,3-diol has a molecular weight of 156.21 g/mol, XLogP of 1.53, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfanylmethyl)benzene-1,3-diol is sourced from PubChem (CID 57214402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).