1,3-dimethyl-3-(thian-2-ylmethyl)indol-2-one

C16H21NOS — CID 134860710

IUPAC1,3-dimethyl-3-(thian-2-ylmethyl)indol-2-one
SMILESCN1C(=O)C(C)(CC2CCCCS2)c2ccccc21
InChIInChI=1S/C16H21NOS/c1-16(11-12-7-5-6-10-19-12)13-8-3-4-9-14(13)17(2)15(16)18/h3-4,8-9,12H,5-7,10-11H2,1-2H3
InChIKeyJSOAMMQFAKDZRV-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.60
Rot. Bonds2

About 1,3-dimethyl-3-(thian-2-ylmethyl)indol-2-one

1,3-dimethyl-3-(thian-2-ylmethyl)indol-2-one (PubChem CID 134860710) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is 1,3-dimethyl-3-(thian-2-ylmethyl)indol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-3-(thian-2-ylmethyl)indol-2-one
PubChem CID134860710
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name1,3-dimethyl-3-(thian-2-ylmethyl)indol-2-one
SMILESCN1C(=O)C(C)(CC2CCCCS2)c2ccccc21
InChIInChI=1S/C16H21NOS/c1-16(11-12-7-5-6-10-19-12)13-8-3-4-9-14(13)17(2)15(16)18/h3-4,8-9,12H,5-7,10-11H2,1-2H3
InChIKeyJSOAMMQFAKDZRV-UHFFFAOYSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-3-(thian-2-ylmethyl)indol-2-one?
The IUPAC name of 1,3-dimethyl-3-(thian-2-ylmethyl)indol-2-one (CID 134860710) is 1,3-dimethyl-3-(thian-2-ylmethyl)indol-2-one.
What is the SMILES notation for 1,3-dimethyl-3-(thian-2-ylmethyl)indol-2-one?
The canonical SMILES for 1,3-dimethyl-3-(thian-2-ylmethyl)indol-2-one is CN1C(=O)C(C)(CC2CCCCS2)c2ccccc21.
What is the InChIKey of 1,3-dimethyl-3-(thian-2-ylmethyl)indol-2-one?
The InChIKey is JSOAMMQFAKDZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c1-16(11-12-7-5-6-10-19-12)13-8-3-4-9-14(13)17(2)15(16)18/h3-4,8-9,12H,5-7,10-11H2,1-2H3.
What are the key properties of 1,3-dimethyl-3-(thian-2-ylmethyl)indol-2-one?
1,3-dimethyl-3-(thian-2-ylmethyl)indol-2-one has a molecular weight of 275.42 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-3-(thian-2-ylmethyl)indol-2-one is sourced from PubChem (CID 134860710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).