3-anilinosulfanyl-3-chloro-2,2-dimethylchromen-4-one

C17H16ClNO2S — CID 12005209

IUPAC3-anilinosulfanyl-3-chloro-2,2-dimethylchromen-4-one
SMILESCC1(C)Oc2ccccc2C(=O)C1(Cl)SNc1ccccc1
InChIInChI=1S/C17H16ClNO2S/c1-16(2)17(18,22-19-12-8-4-3-5-9-12)15(20)13-10-6-7-11-14(13)21-16/h3-11,19H,1-2H3
InChIKeyZQVUKCJMIUJAHT-UHFFFAOYSA-N
MW333.84 g/mol
LogP4.74
Rot. Bonds3

About 3-anilinosulfanyl-3-chloro-2,2-dimethylchromen-4-one

3-anilinosulfanyl-3-chloro-2,2-dimethylchromen-4-one (PubChem CID 12005209) has the molecular formula C17H16ClNO2S and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-anilinosulfanyl-3-chloro-2,2-dimethylchromen-4-one.

Molecular Properties

Compound Name3-anilinosulfanyl-3-chloro-2,2-dimethylchromen-4-one
PubChem CID12005209
Molecular FormulaC17H16ClNO2S
Molecular Weight333.84 g/mol
Exact Mass333.06
IUPAC Name3-anilinosulfanyl-3-chloro-2,2-dimethylchromen-4-one
SMILESCC1(C)Oc2ccccc2C(=O)C1(Cl)SNc1ccccc1
InChIInChI=1S/C17H16ClNO2S/c1-16(2)17(18,22-19-12-8-4-3-5-9-12)15(20)13-10-6-7-11-14(13)21-16/h3-11,19H,1-2H3
InChIKeyZQVUKCJMIUJAHT-UHFFFAOYSA-N
XLogP4.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-anilinosulfanyl-3-chloro-2,2-dimethylchromen-4-one?
The IUPAC name of 3-anilinosulfanyl-3-chloro-2,2-dimethylchromen-4-one (CID 12005209) is 3-anilinosulfanyl-3-chloro-2,2-dimethylchromen-4-one.
What is the SMILES notation for 3-anilinosulfanyl-3-chloro-2,2-dimethylchromen-4-one?
The canonical SMILES for 3-anilinosulfanyl-3-chloro-2,2-dimethylchromen-4-one is CC1(C)Oc2ccccc2C(=O)C1(Cl)SNc1ccccc1.
What is the InChIKey of 3-anilinosulfanyl-3-chloro-2,2-dimethylchromen-4-one?
The InChIKey is ZQVUKCJMIUJAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2S/c1-16(2)17(18,22-19-12-8-4-3-5-9-12)15(20)13-10-6-7-11-14(13)21-16/h3-11,19H,1-2H3.
What are the key properties of 3-anilinosulfanyl-3-chloro-2,2-dimethylchromen-4-one?
3-anilinosulfanyl-3-chloro-2,2-dimethylchromen-4-one has a molecular weight of 333.84 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilinosulfanyl-3-chloro-2,2-dimethylchromen-4-one is sourced from PubChem (CID 12005209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).