1-(benzenesulfonyl)-3-(1,3-dithian-2-yl)indole

C18H17NO2S3 — CID 15711202

IUPAC1-(benzenesulfonyl)-3-(1,3-dithian-2-yl)indole
SMILESO=S(=O)(c1ccccc1)n1cc(C2SCCCS2)c2ccccc21
InChIInChI=1S/C18H17NO2S3/c20-24(21,14-7-2-1-3-8-14)19-13-16(18-22-11-6-12-23-18)15-9-4-5-10-17(15)19/h1-5,7-10,13,18H,6,11-12H2
InChIKeyTWCJEEZMMJTFNW-UHFFFAOYSA-N
MW375.54 g/mol
LogP4.75
Rot. Bonds3

About 1-(benzenesulfonyl)-3-(1,3-dithian-2-yl)indole

1-(benzenesulfonyl)-3-(1,3-dithian-2-yl)indole (PubChem CID 15711202) has the molecular formula C18H17NO2S3 and a molecular weight of 375.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(1,3-dithian-2-yl)indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(1,3-dithian-2-yl)indole
PubChem CID15711202
Molecular FormulaC18H17NO2S3
Molecular Weight375.54 g/mol
Exact Mass375.04
IUPAC Name1-(benzenesulfonyl)-3-(1,3-dithian-2-yl)indole
SMILESO=S(=O)(c1ccccc1)n1cc(C2SCCCS2)c2ccccc21
InChIInChI=1S/C18H17NO2S3/c20-24(21,14-7-2-1-3-8-14)19-13-16(18-22-11-6-12-23-18)15-9-4-5-10-17(15)19/h1-5,7-10,13,18H,6,11-12H2
InChIKeyTWCJEEZMMJTFNW-UHFFFAOYSA-N
XLogP4.75
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(1,3-dithian-2-yl)indole?
The IUPAC name of 1-(benzenesulfonyl)-3-(1,3-dithian-2-yl)indole (CID 15711202) is 1-(benzenesulfonyl)-3-(1,3-dithian-2-yl)indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(1,3-dithian-2-yl)indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-(1,3-dithian-2-yl)indole is O=S(=O)(c1ccccc1)n1cc(C2SCCCS2)c2ccccc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-(1,3-dithian-2-yl)indole?
The InChIKey is TWCJEEZMMJTFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S3/c20-24(21,14-7-2-1-3-8-14)19-13-16(18-22-11-6-12-23-18)15-9-4-5-10-17(15)19/h1-5,7-10,13,18H,6,11-12H2.
What are the key properties of 1-(benzenesulfonyl)-3-(1,3-dithian-2-yl)indole?
1-(benzenesulfonyl)-3-(1,3-dithian-2-yl)indole has a molecular weight of 375.54 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(1,3-dithian-2-yl)indole is sourced from PubChem (CID 15711202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).