1-methyl-2-propylsulfanylsulfonylbenzene

C10H14O2S2 — CID 70392643

IUPAC1-methyl-2-propylsulfanylsulfonylbenzene
SMILESCCCSS(=O)(=O)c1ccccc1C
InChIInChI=1S/C10H14O2S2/c1-3-8-13-14(11,12)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3
InChIKeyYGIAQMUBMTYXAG-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.83
Rot. Bonds4

About 1-methyl-2-propylsulfanylsulfonylbenzene

1-methyl-2-propylsulfanylsulfonylbenzene (PubChem CID 70392643) has the molecular formula C10H14O2S2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 1-methyl-2-propylsulfanylsulfonylbenzene.

Molecular Properties

Compound Name1-methyl-2-propylsulfanylsulfonylbenzene
PubChem CID70392643
Molecular FormulaC10H14O2S2
Molecular Weight230.35 g/mol
Exact Mass230.04
IUPAC Name1-methyl-2-propylsulfanylsulfonylbenzene
SMILESCCCSS(=O)(=O)c1ccccc1C
InChIInChI=1S/C10H14O2S2/c1-3-8-13-14(11,12)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3
InChIKeyYGIAQMUBMTYXAG-UHFFFAOYSA-N
XLogP2.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-propylsulfanylsulfonylbenzene?
The IUPAC name of 1-methyl-2-propylsulfanylsulfonylbenzene (CID 70392643) is 1-methyl-2-propylsulfanylsulfonylbenzene.
What is the SMILES notation for 1-methyl-2-propylsulfanylsulfonylbenzene?
The canonical SMILES for 1-methyl-2-propylsulfanylsulfonylbenzene is CCCSS(=O)(=O)c1ccccc1C.
What is the InChIKey of 1-methyl-2-propylsulfanylsulfonylbenzene?
The InChIKey is YGIAQMUBMTYXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S2/c1-3-8-13-14(11,12)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3.
What are the key properties of 1-methyl-2-propylsulfanylsulfonylbenzene?
1-methyl-2-propylsulfanylsulfonylbenzene has a molecular weight of 230.35 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-propylsulfanylsulfonylbenzene is sourced from PubChem (CID 70392643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).