[5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone

C13H17NOS2 — CID 13488511

IUPAC[5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone
SMILESCN(C)C1CSC(C(=O)c2ccccc2)SC1
InChIInChI=1S/C13H17NOS2/c1-14(2)11-8-16-13(17-9-11)12(15)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3
InChIKeyUBDHLMBOCIFIGR-UHFFFAOYSA-N
MW267.42 g/mol
LogP2.61
Rot. Bonds3

About [5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone

[5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone (PubChem CID 13488511) has the molecular formula C13H17NOS2 and a molecular weight of 267.42 g/mol. Its IUPAC name is [5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone
PubChem CID13488511
Molecular FormulaC13H17NOS2
Molecular Weight267.42 g/mol
Exact Mass267.08
IUPAC Name[5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone
SMILESCN(C)C1CSC(C(=O)c2ccccc2)SC1
InChIInChI=1S/C13H17NOS2/c1-14(2)11-8-16-13(17-9-11)12(15)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3
InChIKeyUBDHLMBOCIFIGR-UHFFFAOYSA-N
XLogP2.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone?
The IUPAC name of [5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone (CID 13488511) is [5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone.
What is the SMILES notation for [5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone?
The canonical SMILES for [5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone is CN(C)C1CSC(C(=O)c2ccccc2)SC1.
What is the InChIKey of [5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone?
The InChIKey is UBDHLMBOCIFIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS2/c1-14(2)11-8-16-13(17-9-11)12(15)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3.
What are the key properties of [5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone?
[5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone has a molecular weight of 267.42 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone is sourced from PubChem (CID 13488511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).