4-(1,3-dithiolan-2-yl)-2-methoxyphenol

C10H12O2S2 — CID 2474337

IUPAC4-(1,3-dithiolan-2-yl)-2-methoxyphenol
SMILESCOc1cc(C2SCCS2)ccc1O
InChIInChI=1S/C10H12O2S2/c1-12-9-6-7(2-3-8(9)11)10-13-4-5-14-10/h2-3,6,10-11H,4-5H2,1H3
InChIKeyQMTIOHSDTHZCIL-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.88
Rot. Bonds2

About 4-(1,3-dithiolan-2-yl)-2-methoxyphenol

4-(1,3-dithiolan-2-yl)-2-methoxyphenol (PubChem CID 2474337) has the molecular formula C10H12O2S2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-2-methoxyphenol.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-2-methoxyphenol
PubChem CID2474337
Molecular FormulaC10H12O2S2
Molecular Weight228.34 g/mol
Exact Mass228.03
IUPAC Name4-(1,3-dithiolan-2-yl)-2-methoxyphenol
SMILESCOc1cc(C2SCCS2)ccc1O
InChIInChI=1S/C10H12O2S2/c1-12-9-6-7(2-3-8(9)11)10-13-4-5-14-10/h2-3,6,10-11H,4-5H2,1H3
InChIKeyQMTIOHSDTHZCIL-UHFFFAOYSA-N
XLogP2.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Eugenol
CID 3314
Isoeugenol
CID 853433
4-Vinylguaiacol
CID 332
2-Methoxy-4-Methylphenol
CID 7144
4-Propylguaiacol
CID 17739
4-Ethylguaiacol
CID 62465
Propenyl Guaethol
CID 5354280
Coniferyl Alcohol
CID 1549095
cis-Isoeugenol
CID 1549041
Propenylguaiacol
CID 7338
Dihydroconiferyl alcohol
CID 16822
4-Hydroxy-3-methoxycinnamylic alcohol
CID 1549094

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-2-methoxyphenol?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-2-methoxyphenol (CID 2474337) is 4-(1,3-dithiolan-2-yl)-2-methoxyphenol.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-2-methoxyphenol?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-2-methoxyphenol is COc1cc(C2SCCS2)ccc1O.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-2-methoxyphenol?
The InChIKey is QMTIOHSDTHZCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S2/c1-12-9-6-7(2-3-8(9)11)10-13-4-5-14-10/h2-3,6,10-11H,4-5H2,1H3.
What are the key properties of 4-(1,3-dithiolan-2-yl)-2-methoxyphenol?
4-(1,3-dithiolan-2-yl)-2-methoxyphenol has a molecular weight of 228.34 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiolan-2-yl)-2-methoxyphenol is sourced from PubChem (CID 2474337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).