4-(3-sulfanylprop-1-enyl)benzene-1,3-diol

C9H10O2S — CID 169454721

IUPAC4-(3-sulfanylprop-1-enyl)benzene-1,3-diol
SMILESOc1ccc(C=CCS)c(O)c1
InChIInChI=1S/C9H10O2S/c10-8-4-3-7(2-1-5-12)9(11)6-8/h1-4,6,10-12H,5H2
InChIKeyXTTZHZSLBZCMRX-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.04
Rot. Bonds2

About 4-(3-sulfanylprop-1-enyl)benzene-1,3-diol

4-(3-sulfanylprop-1-enyl)benzene-1,3-diol (PubChem CID 169454721) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 4-(3-sulfanylprop-1-enyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(3-sulfanylprop-1-enyl)benzene-1,3-diol
PubChem CID169454721
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name4-(3-sulfanylprop-1-enyl)benzene-1,3-diol
SMILESOc1ccc(C=CCS)c(O)c1
InChIInChI=1S/C9H10O2S/c10-8-4-3-7(2-1-5-12)9(11)6-8/h1-4,6,10-12H,5H2
InChIKeyXTTZHZSLBZCMRX-UHFFFAOYSA-N
XLogP2.04
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.04
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

4-[(E)-3-hydroxyprop-1-enyl]benzene-1,3-diol
CID 18539716
3-methyl-4-(3-sulfanylprop-1-enyl)phenol
CID 169454754
4-(4-aminobut-1-enyl)benzene-1,3-diol
CID 170486543
2-(3-sulfanylprop-1-enyl)phenol
CID 169454568
4-(2,4-dihydroxyphenyl)but-3-enoic acid
CID 170483156
4-dec-1-enylbenzene-1,3-diol
CID 140936059
4-ethenylbenzene-1,3-diol
CID 10374511
5-fluoro-2-(4-sulfanylbut-1-enyl)phenol
CID 170477900
4-[2-(3-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 54100227
2-[(E)-but-1-enyl]benzene-1,4-diol
CID 19910488
4-[2,3-diamino-4-(2,4-dihydroxyphenyl)buta-1,3-dienyl]benzene-1,3-diol
CID 154312775
4-[(E)-hydroxyiminomethyl]benzene-1,3-diol
CID 135408746

Frequently Asked Questions

What is the IUPAC name of 4-(3-sulfanylprop-1-enyl)benzene-1,3-diol?
The IUPAC name of 4-(3-sulfanylprop-1-enyl)benzene-1,3-diol (CID 169454721) is 4-(3-sulfanylprop-1-enyl)benzene-1,3-diol.
What is the SMILES notation for 4-(3-sulfanylprop-1-enyl)benzene-1,3-diol?
The canonical SMILES for 4-(3-sulfanylprop-1-enyl)benzene-1,3-diol is Oc1ccc(C=CCS)c(O)c1.
What is the InChIKey of 4-(3-sulfanylprop-1-enyl)benzene-1,3-diol?
The InChIKey is XTTZHZSLBZCMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c10-8-4-3-7(2-1-5-12)9(11)6-8/h1-4,6,10-12H,5H2.
What are the key properties of 4-(3-sulfanylprop-1-enyl)benzene-1,3-diol?
4-(3-sulfanylprop-1-enyl)benzene-1,3-diol has a molecular weight of 182.24 g/mol, XLogP of 2.04, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-sulfanylprop-1-enyl)benzene-1,3-diol is sourced from PubChem (CID 169454721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).