1,2-dimethyl-4-propylsulfanylbenzene;ethane;methanesulfonic acid

C16H32O3S2 — CID 144520473

IUPAC1,2-dimethyl-4-propylsulfanylbenzene;ethane;methanesulfonic acid
SMILESCC.CC.CCCSc1ccc(C)c(C)c1.CS(=O)(=O)O
InChIInChI=1S/C11H16S.2C2H6.CH4O3S/c1-4-7-12-11-6-5-9(2)10(3)8-11;2*1-2;1-5(2,3)4/h5-6,8H,4,7H2,1-3H3;2*1-2H3;1H3,(H,2,3,4)
InChIKeyUUIIXXLYWWVWTM-UHFFFAOYSA-N
MW336.56 g/mol
LogP5.36
Rot. Bonds3

About 1,2-dimethyl-4-propylsulfanylbenzene;ethane;methanesulfonic acid

1,2-dimethyl-4-propylsulfanylbenzene;ethane;methanesulfonic acid (PubChem CID 144520473) has the molecular formula C16H32O3S2 and a molecular weight of 336.56 g/mol. Its IUPAC name is 1,2-dimethyl-4-propylsulfanylbenzene;ethane;methanesulfonic acid.

Molecular Properties

Compound Name1,2-dimethyl-4-propylsulfanylbenzene;ethane;methanesulfonic acid
PubChem CID144520473
Molecular FormulaC16H32O3S2
Molecular Weight336.56 g/mol
Exact Mass336.18
IUPAC Name1,2-dimethyl-4-propylsulfanylbenzene;ethane;methanesulfonic acid
SMILESCC.CC.CCCSc1ccc(C)c(C)c1.CS(=O)(=O)O
InChIInChI=1S/C11H16S.2C2H6.CH4O3S/c1-4-7-12-11-6-5-9(2)10(3)8-11;2*1-2;1-5(2,3)4/h5-6,8H,4,7H2,1-3H3;2*1-2H3;1H3,(H,2,3,4)
InChIKeyUUIIXXLYWWVWTM-UHFFFAOYSA-N
XLogP5.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
4-[(3,4-Dimethylphenyl)sulfonyl]-2-butanone
CID 683678
2-Methyl-2-propenyl p-tolyl sulphone
CID 140043
Benzenesulfonic acid, methyloctadecyl-
CID 91865
1-Methyl-4-[(1-vinyl-3-butenyl)sulfonyl]benzene
CID 5006204
Di-3,4-xylyl sulfone
CID 119937
3,4-Dimethylbenzene-1-sulfonic acid
CID 14756
benzenesulfonic acid, p-(3-(octylthio)propyl)-, sodium salt
CID 23708893
Sulfone, butyl p-tolyl
CID 146044
1-Methyl-4-(propylsulfonyl)benzene
CID 284335
1-Methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1-sulfonyl]benzene
CID 6248242

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-propylsulfanylbenzene;ethane;methanesulfonic acid?
The IUPAC name of 1,2-dimethyl-4-propylsulfanylbenzene;ethane;methanesulfonic acid (CID 144520473) is 1,2-dimethyl-4-propylsulfanylbenzene;ethane;methanesulfonic acid.
What is the SMILES notation for 1,2-dimethyl-4-propylsulfanylbenzene;ethane;methanesulfonic acid?
The canonical SMILES for 1,2-dimethyl-4-propylsulfanylbenzene;ethane;methanesulfonic acid is CC.CC.CCCSc1ccc(C)c(C)c1.CS(=O)(=O)O.
What is the InChIKey of 1,2-dimethyl-4-propylsulfanylbenzene;ethane;methanesulfonic acid?
The InChIKey is UUIIXXLYWWVWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S.2C2H6.CH4O3S/c1-4-7-12-11-6-5-9(2)10(3)8-11;2*1-2;1-5(2,3)4/h5-6,8H,4,7H2,1-3H3;2*1-2H3;1H3,(H,2,3,4).
What are the key properties of 1,2-dimethyl-4-propylsulfanylbenzene;ethane;methanesulfonic acid?
1,2-dimethyl-4-propylsulfanylbenzene;ethane;methanesulfonic acid has a molecular weight of 336.56 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-propylsulfanylbenzene;ethane;methanesulfonic acid is sourced from PubChem (CID 144520473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).