5-(disulfanyl)-1,3-dimethoxy-2-methylbenzene

C9H12O2S2 — CID 123867594

IUPAC5-(disulfanyl)-1,3-dimethoxy-2-methylbenzene
SMILESCOc1cc(SS)cc(OC)c1C
InChIInChI=1S/C9H12O2S2/c1-6-8(10-2)4-7(13-12)5-9(6)11-3/h4-5,12H,1-3H3
InChIKeyUQBODCHEULWWMG-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.95
Rot. Bonds3

About 5-(disulfanyl)-1,3-dimethoxy-2-methylbenzene

5-(disulfanyl)-1,3-dimethoxy-2-methylbenzene (PubChem CID 123867594) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 5-(disulfanyl)-1,3-dimethoxy-2-methylbenzene.

Molecular Properties

Compound Name5-(disulfanyl)-1,3-dimethoxy-2-methylbenzene
PubChem CID123867594
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Name5-(disulfanyl)-1,3-dimethoxy-2-methylbenzene
SMILESCOc1cc(SS)cc(OC)c1C
InChIInChI=1S/C9H12O2S2/c1-6-8(10-2)4-7(13-12)5-9(6)11-3/h4-5,12H,1-3H3
InChIKeyUQBODCHEULWWMG-UHFFFAOYSA-N
XLogP2.95
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethoxy-2,5-dimethylbenzene
CID 524839
5-tert-butyl-1,3-dimethoxy-2-methylbenzene
CID 59572485
2-butoxy-4-(disulfanyl)-1-methoxybenzene
CID 123973432
2-(disulfanyl)-1-methoxy-4-methylbenzene
CID 117033813
(3,5-dimethoxy-4-methylphenyl)-trimethoxysilane
CID 59566599
4-(disulfanyl)-1-methoxy-2-(trifluoromethyl)benzene
CID 123568953
2-[4-(disulfanyl)-2-methoxyphenyl]-2-methylpropan-1-ol
CID 123503724
3,5-dimethoxy-2,6-dimethylphenol
CID 25145990
1-(3,5-dimethoxy-4-methylphenyl)ethanone
CID 20697318
(3,5-dimethoxy-4-methylphenyl) formate
CID 86657502
1-ethoxy-3-methoxy-2,5-dimethylbenzene
CID 59933516
6-bromo-4-methoxy-2,3-dimethylaniline
CID 151145179

Frequently Asked Questions

What is the IUPAC name of 5-(disulfanyl)-1,3-dimethoxy-2-methylbenzene?
The IUPAC name of 5-(disulfanyl)-1,3-dimethoxy-2-methylbenzene (CID 123867594) is 5-(disulfanyl)-1,3-dimethoxy-2-methylbenzene.
What is the SMILES notation for 5-(disulfanyl)-1,3-dimethoxy-2-methylbenzene?
The canonical SMILES for 5-(disulfanyl)-1,3-dimethoxy-2-methylbenzene is COc1cc(SS)cc(OC)c1C.
What is the InChIKey of 5-(disulfanyl)-1,3-dimethoxy-2-methylbenzene?
The InChIKey is UQBODCHEULWWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S2/c1-6-8(10-2)4-7(13-12)5-9(6)11-3/h4-5,12H,1-3H3.
What are the key properties of 5-(disulfanyl)-1,3-dimethoxy-2-methylbenzene?
5-(disulfanyl)-1,3-dimethoxy-2-methylbenzene has a molecular weight of 216.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(disulfanyl)-1,3-dimethoxy-2-methylbenzene is sourced from PubChem (CID 123867594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).