1-heptylsulfanylsulfonyl-4-methylbenzene

C14H22O2S2 — CID 11335169

IUPAC1-heptylsulfanylsulfonyl-4-methylbenzene
SMILESCCCCCCCSS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22O2S2/c1-3-4-5-6-7-12-17-18(15,16)14-10-8-13(2)9-11-14/h8-11H,3-7,12H2,1-2H3
InChIKeyFNBAZNLZDVVVKA-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.39
Rot. Bonds8

About 1-heptylsulfanylsulfonyl-4-methylbenzene

1-heptylsulfanylsulfonyl-4-methylbenzene (PubChem CID 11335169) has the molecular formula C14H22O2S2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 1-heptylsulfanylsulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-heptylsulfanylsulfonyl-4-methylbenzene
PubChem CID11335169
Molecular FormulaC14H22O2S2
Molecular Weight286.46 g/mol
Exact Mass286.11
IUPAC Name1-heptylsulfanylsulfonyl-4-methylbenzene
SMILESCCCCCCCSS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22O2S2/c1-3-4-5-6-7-12-17-18(15,16)14-10-8-13(2)9-11-14/h8-11H,3-7,12H2,1-2H3
InChIKeyFNBAZNLZDVVVKA-UHFFFAOYSA-N
XLogP4.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-heptylsulfanylsulfonyl-4-methylbenzene?
The IUPAC name of 1-heptylsulfanylsulfonyl-4-methylbenzene (CID 11335169) is 1-heptylsulfanylsulfonyl-4-methylbenzene.
What is the SMILES notation for 1-heptylsulfanylsulfonyl-4-methylbenzene?
The canonical SMILES for 1-heptylsulfanylsulfonyl-4-methylbenzene is CCCCCCCSS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-heptylsulfanylsulfonyl-4-methylbenzene?
The InChIKey is FNBAZNLZDVVVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S2/c1-3-4-5-6-7-12-17-18(15,16)14-10-8-13(2)9-11-14/h8-11H,3-7,12H2,1-2H3.
What are the key properties of 1-heptylsulfanylsulfonyl-4-methylbenzene?
1-heptylsulfanylsulfonyl-4-methylbenzene has a molecular weight of 286.46 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptylsulfanylsulfonyl-4-methylbenzene is sourced from PubChem (CID 11335169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).