[3-(1,3-benzodioxol-5-ylmethyl)-4-methylphenyl]-oxido-oxo-sulfanylidene-λ6-sulfane

C15H13O4S2- — CID 21222641

IUPAC[3-(1,3-benzodioxol-5-ylmethyl)-4-methylphenyl]-oxido-oxo-sulfanylidene-λ6-sulfane
SMILESCc1ccc(S(=O)([O-])=S)cc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H14O4S2/c1-10-2-4-13(21(16,17)20)8-12(10)6-11-3-5-14-15(7-11)19-9-18-14/h2-5,7-8H,6,9H2,1H3,(H,16,17,20)/p-1
InChIKeySCPPLYWNHMQNQN-UHFFFAOYSA-M
MW321.40 g/mol
LogP2.55
Rot. Bonds3

About [3-(1,3-benzodioxol-5-ylmethyl)-4-methylphenyl]-oxido-oxo-sulfanylidene-λ6-sulfane

[3-(1,3-benzodioxol-5-ylmethyl)-4-methylphenyl]-oxido-oxo-sulfanylidene-λ6-sulfane (PubChem CID 21222641) has the molecular formula C15H13O4S2- and a molecular weight of 321.40 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-ylmethyl)-4-methylphenyl]-oxido-oxo-sulfanylidene-λ6-sulfane.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-ylmethyl)-4-methylphenyl]-oxido-oxo-sulfanylidene-λ6-sulfane
PubChem CID21222641
Molecular FormulaC15H13O4S2-
Molecular Weight321.40 g/mol
Exact Mass321.03
IUPAC Name[3-(1,3-benzodioxol-5-ylmethyl)-4-methylphenyl]-oxido-oxo-sulfanylidene-λ6-sulfane
SMILESCc1ccc(S(=O)([O-])=S)cc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H14O4S2/c1-10-2-4-13(21(16,17)20)8-12(10)6-11-3-5-14-15(7-11)19-9-18-14/h2-5,7-8H,6,9H2,1H3,(H,16,17,20)/p-1
InChIKeySCPPLYWNHMQNQN-UHFFFAOYSA-M
XLogP2.55
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(cyclopropylmethyl)-4-methylphenyl]-oxido-oxo-sulfanylidene-lambda6-sulfane
CID 19596199
5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole
CID 153168719
[4-methyl-3-(2-phenylethyl)phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane
CID 19596037
1-(1,3-benzodioxol-5-yl)-N-(dimethylsulfamoyl)-N-methylmethanamine
CID 35312180
6-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methylpyridine
CID 123176959
3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide
CID 57405504
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110787318
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide
CID 106333551
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine
CID 112722432

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-ylmethyl)-4-methylphenyl]-oxido-oxo-sulfanylidene-λ6-sulfane?
The IUPAC name of [3-(1,3-benzodioxol-5-ylmethyl)-4-methylphenyl]-oxido-oxo-sulfanylidene-λ6-sulfane (CID 21222641) is [3-(1,3-benzodioxol-5-ylmethyl)-4-methylphenyl]-oxido-oxo-sulfanylidene-λ6-sulfane.
What is the SMILES notation for [3-(1,3-benzodioxol-5-ylmethyl)-4-methylphenyl]-oxido-oxo-sulfanylidene-λ6-sulfane?
The canonical SMILES for [3-(1,3-benzodioxol-5-ylmethyl)-4-methylphenyl]-oxido-oxo-sulfanylidene-λ6-sulfane is Cc1ccc(S(=O)([O-])=S)cc1Cc1ccc2c(c1)OCO2.
What is the InChIKey of [3-(1,3-benzodioxol-5-ylmethyl)-4-methylphenyl]-oxido-oxo-sulfanylidene-λ6-sulfane?
The InChIKey is SCPPLYWNHMQNQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14O4S2/c1-10-2-4-13(21(16,17)20)8-12(10)6-11-3-5-14-15(7-11)19-9-18-14/h2-5,7-8H,6,9H2,1H3,(H,16,17,20)/p-1.
What are the key properties of [3-(1,3-benzodioxol-5-ylmethyl)-4-methylphenyl]-oxido-oxo-sulfanylidene-λ6-sulfane?
[3-(1,3-benzodioxol-5-ylmethyl)-4-methylphenyl]-oxido-oxo-sulfanylidene-λ6-sulfane has a molecular weight of 321.40 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-ylmethyl)-4-methylphenyl]-oxido-oxo-sulfanylidene-λ6-sulfane is sourced from PubChem (CID 21222641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).