2-(2,3-dipropylphenyl)sulfanylbenzene-1,4-diol

C18H22O2S — CID 23109193

IUPAC2-(2,3-dipropylphenyl)sulfanylbenzene-1,4-diol
SMILESCCCc1cccc(Sc2cc(O)ccc2O)c1CCC
InChIInChI=1S/C18H22O2S/c1-3-6-13-8-5-9-17(15(13)7-4-2)21-18-12-14(19)10-11-16(18)20/h5,8-12,19-20H,3-4,6-7H2,1-2H3
InChIKeyYQBSACJSTVSDGG-UHFFFAOYSA-N
MW302.44 g/mol
LogP5.15
Rot. Bonds6

About 2-(2,3-dipropylphenyl)sulfanylbenzene-1,4-diol

2-(2,3-dipropylphenyl)sulfanylbenzene-1,4-diol (PubChem CID 23109193) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-(2,3-dipropylphenyl)sulfanylbenzene-1,4-diol.

Molecular Properties

Compound Name2-(2,3-dipropylphenyl)sulfanylbenzene-1,4-diol
PubChem CID23109193
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name2-(2,3-dipropylphenyl)sulfanylbenzene-1,4-diol
SMILESCCCc1cccc(Sc2cc(O)ccc2O)c1CCC
InChIInChI=1S/C18H22O2S/c1-3-6-13-8-5-9-17(15(13)7-4-2)21-18-12-14(19)10-11-16(18)20/h5,8-12,19-20H,3-4,6-7H2,1-2H3
InChIKeyYQBSACJSTVSDGG-UHFFFAOYSA-N
XLogP5.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.44
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dipropylphenyl)sulfanylbenzene-1,4-diol?
The IUPAC name of 2-(2,3-dipropylphenyl)sulfanylbenzene-1,4-diol (CID 23109193) is 2-(2,3-dipropylphenyl)sulfanylbenzene-1,4-diol.
What is the SMILES notation for 2-(2,3-dipropylphenyl)sulfanylbenzene-1,4-diol?
The canonical SMILES for 2-(2,3-dipropylphenyl)sulfanylbenzene-1,4-diol is CCCc1cccc(Sc2cc(O)ccc2O)c1CCC.
What is the InChIKey of 2-(2,3-dipropylphenyl)sulfanylbenzene-1,4-diol?
The InChIKey is YQBSACJSTVSDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S/c1-3-6-13-8-5-9-17(15(13)7-4-2)21-18-12-14(19)10-11-16(18)20/h5,8-12,19-20H,3-4,6-7H2,1-2H3.
What are the key properties of 2-(2,3-dipropylphenyl)sulfanylbenzene-1,4-diol?
2-(2,3-dipropylphenyl)sulfanylbenzene-1,4-diol has a molecular weight of 302.44 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dipropylphenyl)sulfanylbenzene-1,4-diol is sourced from PubChem (CID 23109193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).