(benzyl-hydroxy-oxo-λ6-sulfanylidene)-[(2,4,6-trimethoxyphenyl)methyl]sulfanium

C17H21O5S2+ — CID 172853651

IUPAC(benzyl-hydroxy-oxo-λ6-sulfanylidene)-[(2,4,6-trimethoxyphenyl)methyl]sulfanium
SMILESCOc1cc(OC)c(C[S+]=S(=O)(O)Cc2ccccc2)c(OC)c1
InChIInChI=1S/C17H20O5S2/c1-20-14-9-16(21-2)15(17(10-14)22-3)11-23-24(18,19)12-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3/p+1
InChIKeyYKEJZBHASWAPLS-UHFFFAOYSA-O
MW369.48 g/mol
LogP3.17
Rot. Bonds7

About (benzyl-hydroxy-oxo-λ6-sulfanylidene)-[(2,4,6-trimethoxyphenyl)methyl]sulfanium

(benzyl-hydroxy-oxo-λ6-sulfanylidene)-[(2,4,6-trimethoxyphenyl)methyl]sulfanium (PubChem CID 172853651) has the molecular formula C17H21O5S2+ and a molecular weight of 369.48 g/mol. Its IUPAC name is (benzyl-hydroxy-oxo-λ6-sulfanylidene)-[(2,4,6-trimethoxyphenyl)methyl]sulfanium.

Molecular Properties

Compound Name(benzyl-hydroxy-oxo-λ6-sulfanylidene)-[(2,4,6-trimethoxyphenyl)methyl]sulfanium
PubChem CID172853651
Molecular FormulaC17H21O5S2+
Molecular Weight369.48 g/mol
Exact Mass369.08
IUPAC Name(benzyl-hydroxy-oxo-λ6-sulfanylidene)-[(2,4,6-trimethoxyphenyl)methyl]sulfanium
SMILESCOc1cc(OC)c(C[S+]=S(=O)(O)Cc2ccccc2)c(OC)c1
InChIInChI=1S/C17H20O5S2/c1-20-14-9-16(21-2)15(17(10-14)22-3)11-23-24(18,19)12-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3/p+1
InChIKeyYKEJZBHASWAPLS-UHFFFAOYSA-O
XLogP3.17
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]acetamide
CID 110784312
2-[(2,4,6-trimethoxyphenyl)methylsulfonyl]acetic acid
CID 18003795
2-methoxy-4,6-bis(phenylmethoxy)benzaldehyde
CID 10980954
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
N-methyl-3-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]propan-1-amine
CID 146255660
methyl 3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 141372630
N-[(2,5-dimethoxyphenyl)methyl]-1-phenylmethanesulfonamide
CID 31827805
2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one
CID 10914018
3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044436
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethylsulfonylmethyl]anilino]-3-phenylpropanoic acid
CID 73442819
N-(3-bromo-5-methoxyphenyl)-1-phenylmethanesulfonamide
CID 135348470
5-benzylsulfonyl-2-methoxybenzoic acid
CID 23202792

Frequently Asked Questions

What is the IUPAC name of (benzyl-hydroxy-oxo-λ6-sulfanylidene)-[(2,4,6-trimethoxyphenyl)methyl]sulfanium?
The IUPAC name of (benzyl-hydroxy-oxo-λ6-sulfanylidene)-[(2,4,6-trimethoxyphenyl)methyl]sulfanium (CID 172853651) is (benzyl-hydroxy-oxo-λ6-sulfanylidene)-[(2,4,6-trimethoxyphenyl)methyl]sulfanium.
What is the SMILES notation for (benzyl-hydroxy-oxo-λ6-sulfanylidene)-[(2,4,6-trimethoxyphenyl)methyl]sulfanium?
The canonical SMILES for (benzyl-hydroxy-oxo-λ6-sulfanylidene)-[(2,4,6-trimethoxyphenyl)methyl]sulfanium is COc1cc(OC)c(C[S+]=S(=O)(O)Cc2ccccc2)c(OC)c1.
What is the InChIKey of (benzyl-hydroxy-oxo-λ6-sulfanylidene)-[(2,4,6-trimethoxyphenyl)methyl]sulfanium?
The InChIKey is YKEJZBHASWAPLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20O5S2/c1-20-14-9-16(21-2)15(17(10-14)22-3)11-23-24(18,19)12-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3/p+1.
What are the key properties of (benzyl-hydroxy-oxo-λ6-sulfanylidene)-[(2,4,6-trimethoxyphenyl)methyl]sulfanium?
(benzyl-hydroxy-oxo-λ6-sulfanylidene)-[(2,4,6-trimethoxyphenyl)methyl]sulfanium has a molecular weight of 369.48 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (benzyl-hydroxy-oxo-λ6-sulfanylidene)-[(2,4,6-trimethoxyphenyl)methyl]sulfanium is sourced from PubChem (CID 172853651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).