2-(3-hydroxy-4-methoxyphenyl)-4H-1,3-benzodithiin-5-ol

C15H14O3S2 — CID 174221231

IUPAC2-(3-hydroxy-4-methoxyphenyl)-4H-1,3-benzodithiin-5-ol
SMILESCOc1ccc(C2SCc3c(O)cccc3S2)cc1O
InChIInChI=1S/C15H14O3S2/c1-18-13-6-5-9(7-12(13)17)15-19-8-10-11(16)3-2-4-14(10)20-15/h2-7,15-17H,8H2,1H3
InChIKeyPZQDDXKVXZUCHR-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.14
Rot. Bonds2

About 2-(3-hydroxy-4-methoxyphenyl)-4H-1,3-benzodithiin-5-ol

2-(3-hydroxy-4-methoxyphenyl)-4H-1,3-benzodithiin-5-ol (PubChem CID 174221231) has the molecular formula C15H14O3S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-(3-hydroxy-4-methoxyphenyl)-4H-1,3-benzodithiin-5-ol.

Molecular Properties

Compound Name2-(3-hydroxy-4-methoxyphenyl)-4H-1,3-benzodithiin-5-ol
PubChem CID174221231
Molecular FormulaC15H14O3S2
Molecular Weight306.41 g/mol
Exact Mass306.04
IUPAC Name2-(3-hydroxy-4-methoxyphenyl)-4H-1,3-benzodithiin-5-ol
SMILESCOc1ccc(C2SCc3c(O)cccc3S2)cc1O
InChIInChI=1S/C15H14O3S2/c1-18-13-6-5-9(7-12(13)17)15-19-8-10-11(16)3-2-4-14(10)20-15/h2-7,15-17H,8H2,1H3
InChIKeyPZQDDXKVXZUCHR-UHFFFAOYSA-N
XLogP4.14
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4-methoxyphenyl)-4H-1,3-benzodithiin-5-ol?
The IUPAC name of 2-(3-hydroxy-4-methoxyphenyl)-4H-1,3-benzodithiin-5-ol (CID 174221231) is 2-(3-hydroxy-4-methoxyphenyl)-4H-1,3-benzodithiin-5-ol.
What is the SMILES notation for 2-(3-hydroxy-4-methoxyphenyl)-4H-1,3-benzodithiin-5-ol?
The canonical SMILES for 2-(3-hydroxy-4-methoxyphenyl)-4H-1,3-benzodithiin-5-ol is COc1ccc(C2SCc3c(O)cccc3S2)cc1O.
What is the InChIKey of 2-(3-hydroxy-4-methoxyphenyl)-4H-1,3-benzodithiin-5-ol?
The InChIKey is PZQDDXKVXZUCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S2/c1-18-13-6-5-9(7-12(13)17)15-19-8-10-11(16)3-2-4-14(10)20-15/h2-7,15-17H,8H2,1H3.
What are the key properties of 2-(3-hydroxy-4-methoxyphenyl)-4H-1,3-benzodithiin-5-ol?
2-(3-hydroxy-4-methoxyphenyl)-4H-1,3-benzodithiin-5-ol has a molecular weight of 306.41 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-4-methoxyphenyl)-4H-1,3-benzodithiin-5-ol is sourced from PubChem (CID 174221231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).