1-[6-chloro-2-(4-methylsulfonylphenyl)iminochromen-3-yl]ethanethione

C18H14ClNO3S2 — CID 89402660

IUPAC1-[6-chloro-2-(4-methylsulfonylphenyl)iminochromen-3-yl]ethanethione
SMILESCC(=S)c1cc2cc(Cl)ccc2o/c1=N\c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H14ClNO3S2/c1-11(24)16-10-12-9-13(19)3-8-17(12)23-18(16)20-14-4-6-15(7-5-14)25(2,21)22/h3-10H,1-2H3/b20-18-
InChIKeyYFMYMZVCBKJTPW-ZZEZOPTASA-N
MW391.90 g/mol
LogP4.46
Rot. Bonds3

About 1-[6-chloro-2-(4-methylsulfonylphenyl)iminochromen-3-yl]ethanethione

1-[6-chloro-2-(4-methylsulfonylphenyl)iminochromen-3-yl]ethanethione (PubChem CID 89402660) has the molecular formula C18H14ClNO3S2 and a molecular weight of 391.90 g/mol. Its IUPAC name is 1-[6-chloro-2-(4-methylsulfonylphenyl)iminochromen-3-yl]ethanethione.

Molecular Properties

Compound Name1-[6-chloro-2-(4-methylsulfonylphenyl)iminochromen-3-yl]ethanethione
PubChem CID89402660
Molecular FormulaC18H14ClNO3S2
Molecular Weight391.90 g/mol
Exact Mass391.01
IUPAC Name1-[6-chloro-2-(4-methylsulfonylphenyl)iminochromen-3-yl]ethanethione
SMILESCC(=S)c1cc2cc(Cl)ccc2o/c1=N\c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H14ClNO3S2/c1-11(24)16-10-12-9-13(19)3-8-17(12)23-18(16)20-14-4-6-15(7-5-14)25(2,21)22/h3-10H,1-2H3/b20-18-
InChIKeyYFMYMZVCBKJTPW-ZZEZOPTASA-N
XLogP4.46
TPSA59.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-(4-methylsulfonylphenyl)iminochromen-3-yl]ethanethione?
The IUPAC name of 1-[6-chloro-2-(4-methylsulfonylphenyl)iminochromen-3-yl]ethanethione (CID 89402660) is 1-[6-chloro-2-(4-methylsulfonylphenyl)iminochromen-3-yl]ethanethione.
What is the SMILES notation for 1-[6-chloro-2-(4-methylsulfonylphenyl)iminochromen-3-yl]ethanethione?
The canonical SMILES for 1-[6-chloro-2-(4-methylsulfonylphenyl)iminochromen-3-yl]ethanethione is CC(=S)c1cc2cc(Cl)ccc2o/c1=N\c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[6-chloro-2-(4-methylsulfonylphenyl)iminochromen-3-yl]ethanethione?
The InChIKey is YFMYMZVCBKJTPW-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H14ClNO3S2/c1-11(24)16-10-12-9-13(19)3-8-17(12)23-18(16)20-14-4-6-15(7-5-14)25(2,21)22/h3-10H,1-2H3/b20-18-.
What are the key properties of 1-[6-chloro-2-(4-methylsulfonylphenyl)iminochromen-3-yl]ethanethione?
1-[6-chloro-2-(4-methylsulfonylphenyl)iminochromen-3-yl]ethanethione has a molecular weight of 391.90 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-(4-methylsulfonylphenyl)iminochromen-3-yl]ethanethione is sourced from PubChem (CID 89402660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).