2-butylsulfonylthionine

C12H16O2S2 — CID 174380591

IUPAC2-butylsulfonylthionine
SMILESCCCCS(=O)(=O)c1cccccccs1
InChIInChI=1S/C12H16O2S2/c1-2-3-11-16(13,14)12-9-7-5-4-6-8-10-15-12/h4-10H,2-3,11H2,1H3/b6-4-,7-5-,10-8-,12-9+
InChIKeyVKFGBKTYNIMWHL-FXPVXZGZSA-N
MW256.39 g/mol
LogP3.45
Rot. Bonds4

About 2-butylsulfonylthionine

2-butylsulfonylthionine (PubChem CID 174380591) has the molecular formula C12H16O2S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-butylsulfonylthionine.

Molecular Properties

Compound Name2-butylsulfonylthionine
PubChem CID174380591
Molecular FormulaC12H16O2S2
Molecular Weight256.39 g/mol
Exact Mass256.06
IUPAC Name2-butylsulfonylthionine
SMILESCCCCS(=O)(=O)c1cccccccs1
InChIInChI=1S/C12H16O2S2/c1-2-3-11-16(13,14)12-9-7-5-4-6-8-10-15-12/h4-10H,2-3,11H2,1H3/b6-4-,7-5-,10-8-,12-9+
InChIKeyVKFGBKTYNIMWHL-FXPVXZGZSA-N
XLogP3.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-thiophen-2-ylsulfonylpentan-2-amine
CID 64644611
5-thiophen-2-ylsulfonylpentan-1-amine
CID 64697389
tetrabutylazanium;thiophene-2-sulfonate
CID 141065948
1-butylsulfonyl-4-thiophen-2-ylsulfonylpiperazine
CID 6464966
2-(butylsulfonylamino)-2-thiophen-2-ylacetic acid
CID 115284360
N-butyl-N-methylthiophene-2-sulfonamide
CID 4992196
N-pentylthiophene-2-sulfonamide
CID 5150701
N-dodecylthiophene-2-sulfonamide
CID 19681497
tert-butyl 3-thiophen-2-ylsulfonylpropanoate
CID 116662446
2-[2-(bromomethyl)pentylsulfonyl]thiophene
CID 65014082
2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-propyl-8-thiophen-2-ylsulfonyloctan-3-one
CID 163973483
2-thiophen-2-ylsulfonylethyl 2-methylprop-2-enoate
CID 171762676

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonylthionine?
The IUPAC name of 2-butylsulfonylthionine (CID 174380591) is 2-butylsulfonylthionine.
What is the SMILES notation for 2-butylsulfonylthionine?
The canonical SMILES for 2-butylsulfonylthionine is CCCCS(=O)(=O)c1cccccccs1.
What is the InChIKey of 2-butylsulfonylthionine?
The InChIKey is VKFGBKTYNIMWHL-FXPVXZGZSA-N. The full InChI is InChI=1S/C12H16O2S2/c1-2-3-11-16(13,14)12-9-7-5-4-6-8-10-15-12/h4-10H,2-3,11H2,1H3/b6-4-,7-5-,10-8-,12-9+.
What are the key properties of 2-butylsulfonylthionine?
2-butylsulfonylthionine has a molecular weight of 256.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonylthionine is sourced from PubChem (CID 174380591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).