4-[2-(2,4-dihydroxyphenyl)-1,2-bis(sulfanyl)ethyl]benzene-1,3-diol

C14H14O4S2 — CID 23187827

IUPAC4-[2-(2,4-dihydroxyphenyl)-1,2-bis(sulfanyl)ethyl]benzene-1,3-diol
SMILESOc1ccc(C(S)C(S)c2ccc(O)cc2O)c(O)c1
InChIInChI=1S/C14H14O4S2/c15-7-1-3-9(11(17)5-7)13(19)14(20)10-4-2-8(16)6-12(10)18/h1-6,13-20H
InChIKeyNRWAXFVAMQNLNU-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.15
Rot. Bonds3

About 4-[2-(2,4-dihydroxyphenyl)-1,2-bis(sulfanyl)ethyl]benzene-1,3-diol

4-[2-(2,4-dihydroxyphenyl)-1,2-bis(sulfanyl)ethyl]benzene-1,3-diol (PubChem CID 23187827) has the molecular formula C14H14O4S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[2-(2,4-dihydroxyphenyl)-1,2-bis(sulfanyl)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[2-(2,4-dihydroxyphenyl)-1,2-bis(sulfanyl)ethyl]benzene-1,3-diol
PubChem CID23187827
Molecular FormulaC14H14O4S2
Molecular Weight310.40 g/mol
Exact Mass310.03
IUPAC Name4-[2-(2,4-dihydroxyphenyl)-1,2-bis(sulfanyl)ethyl]benzene-1,3-diol
SMILESOc1ccc(C(S)C(S)c2ccc(O)cc2O)c(O)c1
InChIInChI=1S/C14H14O4S2/c15-7-1-3-9(11(17)5-7)13(19)14(20)10-4-2-8(16)6-12(10)18/h1-6,13-20H
InChIKeyNRWAXFVAMQNLNU-UHFFFAOYSA-N
XLogP3.15
TPSA80.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.40
LogP ≤ 53.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2,4-dihydroxyphenyl)-2-hydroxyethyl]benzene-1,3-diol
CID 144664585
4-[3,5-bis(2,4-dihydroxyphenyl)pentyl]benzene-1,3-diol
CID 150895447
4-(1-amino-2-fluoroethyl)benzene-1,3-diol
CID 130061010
4-(1-hydrazinylethyl)benzene-1,3-diol
CID 53402211
4-[(1S)-1-aminopropyl]benzene-1,3-diol
CID 55255477
4-(2,6-dimethylheptan-4-yl)benzene-1,3-diol
CID 25177607
4-[1-[3-[1-(2,4-dihydroxyphenyl)ethyl]phenyl]ethyl]benzene-1,3-diol
CID 148624856
4-[(1S)-1-aminopropyl]benzene-1,3-diol;hydrochloride
CID 171219642
4-(1-phenylethyl)benzene-1,3-diol
CID 11171903
4-[(1R)-1-phenylethyl]benzene-1,3-diol
CID 139072584
4-[chloro(phenyl)methyl]benzene-1,3-diol
CID 66729340
4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol
CID 131014556

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dihydroxyphenyl)-1,2-bis(sulfanyl)ethyl]benzene-1,3-diol?
The IUPAC name of 4-[2-(2,4-dihydroxyphenyl)-1,2-bis(sulfanyl)ethyl]benzene-1,3-diol (CID 23187827) is 4-[2-(2,4-dihydroxyphenyl)-1,2-bis(sulfanyl)ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[2-(2,4-dihydroxyphenyl)-1,2-bis(sulfanyl)ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[2-(2,4-dihydroxyphenyl)-1,2-bis(sulfanyl)ethyl]benzene-1,3-diol is Oc1ccc(C(S)C(S)c2ccc(O)cc2O)c(O)c1.
What is the InChIKey of 4-[2-(2,4-dihydroxyphenyl)-1,2-bis(sulfanyl)ethyl]benzene-1,3-diol?
The InChIKey is NRWAXFVAMQNLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S2/c15-7-1-3-9(11(17)5-7)13(19)14(20)10-4-2-8(16)6-12(10)18/h1-6,13-20H.
What are the key properties of 4-[2-(2,4-dihydroxyphenyl)-1,2-bis(sulfanyl)ethyl]benzene-1,3-diol?
4-[2-(2,4-dihydroxyphenyl)-1,2-bis(sulfanyl)ethyl]benzene-1,3-diol has a molecular weight of 310.40 g/mol, XLogP of 3.15, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dihydroxyphenyl)-1,2-bis(sulfanyl)ethyl]benzene-1,3-diol is sourced from PubChem (CID 23187827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).