CID 58036134

C15H16BN2O4S — CID 58036134

IUPAC—
SMILESCN(C)Cc1ccccc1Sc1ccc(O[B]O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16BN2O4S/c1-17(2)10-11-5-3-4-6-14(11)23-15-8-7-12(22-16-19)9-13(15)18(20)21/h3-9,19H,10H2,1-2H3
InChIKeyPGKSCHVRCQBMEF-UHFFFAOYSA-N
MW331.18 g/mol
LogP2.71
Rot. Bonds7

About CID 58036134

CID 58036134 (PubChem CID 58036134) has the molecular formula C15H16BN2O4S and a molecular weight of 331.18 g/mol.

Molecular Properties

Compound NameCID 58036134
PubChem CID58036134
Molecular FormulaC15H16BN2O4S
Molecular Weight331.18 g/mol
Exact Mass331.09
IUPAC Name—
SMILESCN(C)Cc1ccccc1Sc1ccc(O[B]O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16BN2O4S/c1-17(2)10-11-5-3-4-6-14(11)23-15-8-7-12(22-16-19)9-13(15)18(20)21/h3-9,19H,10H2,1-2H3
InChIKeyPGKSCHVRCQBMEF-UHFFFAOYSA-N
XLogP2.71
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 11014034
1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 146169783
3-[3-[(dimethylamino)methyl]-4-(2-nitrophenyl)sulfanylphenoxy]propan-1-ol
CID 24750081
1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 596799
(Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 20841313
4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile
CID 10684609
2-(4-methyl-2-nitrophenyl)sulfanylphenol
CID 62027442
2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol
CID 62028778
1-[2-[(5-methoxy-1H-indol-3-yl)sulfanyl]phenyl]-N,N-dimethylmethanamine
CID 11278391
1-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid
CID 16641181
1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine;potassiopotassium
CID 159573255
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)methanamine
CID 174777427

Frequently Asked Questions

What is the IUPAC name of CID 58036134?
The IUPAC name of CID 58036134 (CID 58036134) is not available.
What is the SMILES notation for CID 58036134?
The canonical SMILES for CID 58036134 is CN(C)Cc1ccccc1Sc1ccc(O[B]O)cc1[N+](=O)[O-].
What is the InChIKey of CID 58036134?
The InChIKey is PGKSCHVRCQBMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BN2O4S/c1-17(2)10-11-5-3-4-6-14(11)23-15-8-7-12(22-16-19)9-13(15)18(20)21/h3-9,19H,10H2,1-2H3.
What are the key properties of CID 58036134?
CID 58036134 has a molecular weight of 331.18 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036134 is sourced from PubChem (CID 58036134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).