3-chloro-3-(3-methoxyanilino)sulfanyl-2,2-dimethylchromen-4-one

C18H18ClNO3S — CID 12005208

IUPAC3-chloro-3-(3-methoxyanilino)sulfanyl-2,2-dimethylchromen-4-one
SMILESCOc1cccc(NSC2(Cl)C(=O)c3ccccc3OC2(C)C)c1
InChIInChI=1S/C18H18ClNO3S/c1-17(2)18(19,16(21)14-9-4-5-10-15(14)23-17)24-20-12-7-6-8-13(11-12)22-3/h4-11,20H,1-3H3
InChIKeyYJSNMBCYQQULAC-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.74
Rot. Bonds4

About 3-chloro-3-(3-methoxyanilino)sulfanyl-2,2-dimethylchromen-4-one

3-chloro-3-(3-methoxyanilino)sulfanyl-2,2-dimethylchromen-4-one (PubChem CID 12005208) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is 3-chloro-3-(3-methoxyanilino)sulfanyl-2,2-dimethylchromen-4-one.

Molecular Properties

Compound Name3-chloro-3-(3-methoxyanilino)sulfanyl-2,2-dimethylchromen-4-one
PubChem CID12005208
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name3-chloro-3-(3-methoxyanilino)sulfanyl-2,2-dimethylchromen-4-one
SMILESCOc1cccc(NSC2(Cl)C(=O)c3ccccc3OC2(C)C)c1
InChIInChI=1S/C18H18ClNO3S/c1-17(2)18(19,16(21)14-9-4-5-10-15(14)23-17)24-20-12-7-6-8-13(11-12)22-3/h4-11,20H,1-3H3
InChIKeyYJSNMBCYQQULAC-UHFFFAOYSA-N
XLogP4.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(anilinothio)-3-chloro-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one
CID 12005209
7-Aminoflavone
CID 16217321
3-chloro-3-{[(4-fluorophenyl)amino]thio}-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one
CID 12005207
N-(4-oxo-2-phenylchromen-7-yl)methanesulfonamide
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3,6-diamino-9H-xanthen-9-one
CID 12508641
7-Amino-2-[4-(tert-butyl)phenyl]chromen-4-one
CID 16825936
1-Amino-9H-xanthen-9-one
CID 14920116
3-Amino-9H-xanthen-9-one
CID 14920118
5-Amino-2,2-dimethyl-chroman-4-one
CID 53418337
Amino methylflavone
CID 129885624
2-(4-Aminophenyl)-2,3-dihydro-4H-1-benzopyran-4-one
CID 20452424
1-(2-Amino-6-phenylmethoxyphenyl)-2-chloroethanone
CID 86153256

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(3-methoxyanilino)sulfanyl-2,2-dimethylchromen-4-one?
The IUPAC name of 3-chloro-3-(3-methoxyanilino)sulfanyl-2,2-dimethylchromen-4-one (CID 12005208) is 3-chloro-3-(3-methoxyanilino)sulfanyl-2,2-dimethylchromen-4-one.
What is the SMILES notation for 3-chloro-3-(3-methoxyanilino)sulfanyl-2,2-dimethylchromen-4-one?
The canonical SMILES for 3-chloro-3-(3-methoxyanilino)sulfanyl-2,2-dimethylchromen-4-one is COc1cccc(NSC2(Cl)C(=O)c3ccccc3OC2(C)C)c1.
What is the InChIKey of 3-chloro-3-(3-methoxyanilino)sulfanyl-2,2-dimethylchromen-4-one?
The InChIKey is YJSNMBCYQQULAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-17(2)18(19,16(21)14-9-4-5-10-15(14)23-17)24-20-12-7-6-8-13(11-12)22-3/h4-11,20H,1-3H3.
What are the key properties of 3-chloro-3-(3-methoxyanilino)sulfanyl-2,2-dimethylchromen-4-one?
3-chloro-3-(3-methoxyanilino)sulfanyl-2,2-dimethylchromen-4-one has a molecular weight of 363.87 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(3-methoxyanilino)sulfanyl-2,2-dimethylchromen-4-one is sourced from PubChem (CID 12005208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).