CID 90961754

C16H20O3S2 — CID 90961754

IUPAC—
SMILESCOc1cc(C)c(SS(=O)(=O)c2ccc(C)cc2)cc1C.[2H][2H]
InChIInChI=1S/C16H18O3S2.H2/c1-11-5-7-14(8-6-11)21(17,18)20-16-10-12(2)15(19-4)9-13(16)3;/h5-10H,1-4H3;1H/i;1+1D
InChIKeyOOHLDHJFJVWKDD-PJFXLBAMSA-N
MW326.48 g/mol
LogP4.35
Rot. Bonds4

About CID 90961754

CID 90961754 (PubChem CID 90961754) has the molecular formula C16H20O3S2 and a molecular weight of 326.48 g/mol.

Molecular Properties

Compound NameCID 90961754
PubChem CID90961754
Molecular FormulaC16H20O3S2
Molecular Weight326.48 g/mol
Exact Mass326.10
IUPAC Name—
SMILESCOc1cc(C)c(SS(=O)(=O)c2ccc(C)cc2)cc1C.[2H][2H]
InChIInChI=1S/C16H18O3S2.H2/c1-11-5-7-14(8-6-11)21(17,18)20-16-10-12(2)15(19-4)9-13(16)3;/h5-10H,1-4H3;1H/i;1+1D
InChIKeyOOHLDHJFJVWKDD-PJFXLBAMSA-N
XLogP4.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-methoxysulfanyl-2,5-dimethylbenzene
CID 117035950
1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene
CID 122202525
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
4-methoxy-3-methyl-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 126126840
4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
CID 2198100
1-methoxy-4-(2-methoxyphenyl)sulfanyl-2,5-dimethylbenzene
CID 18738928
1-methoxy-4-methyl-2-(4-methylphenyl)sulfonylbenzene
CID 145226676
5-tert-butyl-N-ethyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylbenzenesulfonamide
CID 142641783
N-[(4-methoxy-3-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 110779808
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
4-methoxy-3-methyl-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide
CID 43908516
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzenesulfonamide
CID 133160247

Frequently Asked Questions

What is the IUPAC name of CID 90961754?
The IUPAC name of CID 90961754 (CID 90961754) is not available.
What is the SMILES notation for CID 90961754?
The canonical SMILES for CID 90961754 is COc1cc(C)c(SS(=O)(=O)c2ccc(C)cc2)cc1C.[2H][2H].
What is the InChIKey of CID 90961754?
The InChIKey is OOHLDHJFJVWKDD-PJFXLBAMSA-N. The full InChI is InChI=1S/C16H18O3S2.H2/c1-11-5-7-14(8-6-11)21(17,18)20-16-10-12(2)15(19-4)9-13(16)3;/h5-10H,1-4H3;1H/i;1+1D.
What are the key properties of CID 90961754?
CID 90961754 has a molecular weight of 326.48 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90961754 is sourced from PubChem (CID 90961754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).