3-(1H-indol-6-ylmethyl)thiane 1,1-dioxide

C14H17NO2S — CID 70767077

IUPAC3-(1H-indol-6-ylmethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(Cc2ccc3cc[nH]c3c2)C1
InChIInChI=1S/C14H17NO2S/c16-18(17)7-1-2-12(10-18)8-11-3-4-13-5-6-15-14(13)9-11/h3-6,9,12,15H,1-2,7-8,10H2
InChIKeyJBGGMCGZEQOKCV-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.54
Rot. Bonds2

About 3-(1H-indol-6-ylmethyl)thiane 1,1-dioxide

3-(1H-indol-6-ylmethyl)thiane 1,1-dioxide (PubChem CID 70767077) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-(1H-indol-6-ylmethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name3-(1H-indol-6-ylmethyl)thiane 1,1-dioxide
PubChem CID70767077
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name3-(1H-indol-6-ylmethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(Cc2ccc3cc[nH]c3c2)C1
InChIInChI=1S/C14H17NO2S/c16-18(17)7-1-2-12(10-18)8-11-3-4-13-5-6-15-14(13)9-11/h3-6,9,12,15H,1-2,7-8,10H2
InChIKeyJBGGMCGZEQOKCV-UHFFFAOYSA-N
XLogP2.54
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-6-ylmethyl)thiane 1,1-dioxide?
The IUPAC name of 3-(1H-indol-6-ylmethyl)thiane 1,1-dioxide (CID 70767077) is 3-(1H-indol-6-ylmethyl)thiane 1,1-dioxide.
What is the SMILES notation for 3-(1H-indol-6-ylmethyl)thiane 1,1-dioxide?
The canonical SMILES for 3-(1H-indol-6-ylmethyl)thiane 1,1-dioxide is O=S1(=O)CCCC(Cc2ccc3cc[nH]c3c2)C1.
What is the InChIKey of 3-(1H-indol-6-ylmethyl)thiane 1,1-dioxide?
The InChIKey is JBGGMCGZEQOKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c16-18(17)7-1-2-12(10-18)8-11-3-4-13-5-6-15-14(13)9-11/h3-6,9,12,15H,1-2,7-8,10H2.
What are the key properties of 3-(1H-indol-6-ylmethyl)thiane 1,1-dioxide?
3-(1H-indol-6-ylmethyl)thiane 1,1-dioxide has a molecular weight of 263.36 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-6-ylmethyl)thiane 1,1-dioxide is sourced from PubChem (CID 70767077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).