CID 139733177

C17H20NO2S+ — CID 139733177

IUPAC—
SMILESCN(C)c1ccc(C(=O)C[S+](C)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H20NO2S/c1-18(2)15-11-9-14(10-12-15)17(19)13-21(3,20)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3/q+1
InChIKeyATWRCSBPYGIRHV-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.12
Rot. Bonds5

About CID 139733177

CID 139733177 (PubChem CID 139733177) has the molecular formula C17H20NO2S+ and a molecular weight of 302.42 g/mol.

Molecular Properties

Compound NameCID 139733177
PubChem CID139733177
Molecular FormulaC17H20NO2S+
Molecular Weight302.42 g/mol
Exact Mass302.12
IUPAC Name—
SMILESCN(C)c1ccc(C(=O)C[S+](C)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H20NO2S/c1-18(2)15-11-9-14(10-12-15)17(19)13-21(3,20)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3/q+1
InChIKeyATWRCSBPYGIRHV-UHFFFAOYSA-N
XLogP3.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

CID 139732822
CID 139732822
CID 139733083
CID 139733083
CID 139732941
CID 139732941
1-[4-(dimethylamino)phenyl]-2-(2-methylphenyl)ethanone
CID 105079467
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid
CID 23090325
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CID 5073798
(E)-3-[4-(dimethylamino)phenyl]-1,5-diphenylpent-2-ene-1,5-dione
CID 177497438
1-(4-aminophenyl)propan-1-one;N,N-dimethylaniline
CID 161301580
CID 139733562
CID 139733562
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propan-1-one
CID 58678925
N-(2-benzamidoethyl)-4-(dimethylamino)benzamide
CID 38175898

Frequently Asked Questions

What is the IUPAC name of CID 139733177?
The IUPAC name of CID 139733177 (CID 139733177) is not available.
What is the SMILES notation for CID 139733177?
The canonical SMILES for CID 139733177 is CN(C)c1ccc(C(=O)C[S+](C)(=O)c2ccccc2)cc1.
What is the InChIKey of CID 139733177?
The InChIKey is ATWRCSBPYGIRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20NO2S/c1-18(2)15-11-9-14(10-12-15)17(19)13-21(3,20)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3/q+1.
What are the key properties of CID 139733177?
CID 139733177 has a molecular weight of 302.42 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733177 is sourced from PubChem (CID 139733177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).