1-tert-butylsulfinylsulfanyl-4-methylbenzene

C11H16OS2 — CID 11356640

IUPAC1-tert-butylsulfinylsulfanyl-4-methylbenzene
SMILESCc1ccc(SS(=O)C(C)(C)C)cc1
InChIInChI=1S/C11H16OS2/c1-9-5-7-10(8-6-9)13-14(12)11(2,3)4/h5-8H,1-4H3
InChIKeyPRDRGIGJAYCBDH-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.55
Rot. Bonds2

About 1-tert-butylsulfinylsulfanyl-4-methylbenzene

1-tert-butylsulfinylsulfanyl-4-methylbenzene (PubChem CID 11356640) has the molecular formula C11H16OS2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-tert-butylsulfinylsulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-tert-butylsulfinylsulfanyl-4-methylbenzene
PubChem CID11356640
Molecular FormulaC11H16OS2
Molecular Weight228.38 g/mol
Exact Mass228.06
IUPAC Name1-tert-butylsulfinylsulfanyl-4-methylbenzene
SMILESCc1ccc(SS(=O)C(C)(C)C)cc1
InChIInChI=1S/C11H16OS2/c1-9-5-7-10(8-6-9)13-14(12)11(2,3)4/h5-8H,1-4H3
InChIKeyPRDRGIGJAYCBDH-UHFFFAOYSA-N
XLogP3.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

P-Toluenesulfonamide
CID 6269
p-Toluenesulfonic acid
CID 6101
4-Methylbenzenethiol
CID 7811
4-Methylbenzenesulfonyl fluoride
CID 9965
p-Toluenesulfonic acid monohydrate
CID 521998
4-Toluenesulfonyl chloride
CID 7397
Methyl p-toluenesulfonate
CID 6645
4-Ethylbenzenesulfonic acid
CID 7402
Sodium 4-styrenesulfonate
CID 3571582
Ethyl p-methylbenzenesulfonate
CID 6638
Butyl-p-toluenesulfonate
CID 13066
4-Ethylbenzenesulfonamide
CID 222870

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfinylsulfanyl-4-methylbenzene?
The IUPAC name of 1-tert-butylsulfinylsulfanyl-4-methylbenzene (CID 11356640) is 1-tert-butylsulfinylsulfanyl-4-methylbenzene.
What is the SMILES notation for 1-tert-butylsulfinylsulfanyl-4-methylbenzene?
The canonical SMILES for 1-tert-butylsulfinylsulfanyl-4-methylbenzene is Cc1ccc(SS(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butylsulfinylsulfanyl-4-methylbenzene?
The InChIKey is PRDRGIGJAYCBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS2/c1-9-5-7-10(8-6-9)13-14(12)11(2,3)4/h5-8H,1-4H3.
What are the key properties of 1-tert-butylsulfinylsulfanyl-4-methylbenzene?
1-tert-butylsulfinylsulfanyl-4-methylbenzene has a molecular weight of 228.38 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfinylsulfanyl-4-methylbenzene is sourced from PubChem (CID 11356640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).