5-chloro-4,4,8-tris(methylsulfanyl)-2,3-dihydrochromene

C12H15ClOS3 — CID 57263647

IUPAC5-chloro-4,4,8-tris(methylsulfanyl)-2,3-dihydrochromene
SMILESCSc1ccc(Cl)c2c1OCCC2(SC)SC
InChIInChI=1S/C12H15ClOS3/c1-15-9-5-4-8(13)10-11(9)14-7-6-12(10,16-2)17-3/h4-5H,6-7H2,1-3H3
InChIKeyBBVVVDBRADUNNV-UHFFFAOYSA-N
MW306.91 g/mol
LogP4.72
Rot. Bonds3

About 5-chloro-4,4,8-tris(methylsulfanyl)-2,3-dihydrochromene

5-chloro-4,4,8-tris(methylsulfanyl)-2,3-dihydrochromene (PubChem CID 57263647) has the molecular formula C12H15ClOS3 and a molecular weight of 306.91 g/mol. Its IUPAC name is 5-chloro-4,4,8-tris(methylsulfanyl)-2,3-dihydrochromene.

Molecular Properties

Compound Name5-chloro-4,4,8-tris(methylsulfanyl)-2,3-dihydrochromene
PubChem CID57263647
Molecular FormulaC12H15ClOS3
Molecular Weight306.91 g/mol
Exact Mass306.00
IUPAC Name5-chloro-4,4,8-tris(methylsulfanyl)-2,3-dihydrochromene
SMILESCSc1ccc(Cl)c2c1OCCC2(SC)SC
InChIInChI=1S/C12H15ClOS3/c1-15-9-5-4-8(13)10-11(9)14-7-6-12(10,16-2)17-3/h4-5H,6-7H2,1-3H3
InChIKeyBBVVVDBRADUNNV-UHFFFAOYSA-N
XLogP4.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.91
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonyl chloride
CID 132203079
8-Benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene
CID 138520596
7-Chloro-2-methylphenoxathiine
CID 145925851
5-Chloro-4,4-difluoro-2,3-dihydrochromene-8-thiol
CID 145411205
(2-(BenZyloxy)-4-chloro-5-fluorophenyl)(methyl)sulfane
CID 171366928
1,3,7,9-Tetrachloro-4,6-dimethylphenoxathiine
CID 19906673
7-Chloro-2-ethylphenoxathiine
CID 20474398
8-methylsulfanyl-3,4-dihydro-2H-chromene
CID 57137036
1-Chloro-3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzene
CID 66885699
3,7-Dichloro-2,8-dimethylphenoxathiine
CID 70413379
1-chloro-4-propylsulfanyl-9H-xanthene
CID 90376476
2-Tert-butyl-1-chloro-3-[3-methyl-3-(3-methylsulfanylphenyl)butoxy]benzene
CID 130253554

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4,4,8-tris(methylsulfanyl)-2,3-dihydrochromene?
The IUPAC name of 5-chloro-4,4,8-tris(methylsulfanyl)-2,3-dihydrochromene (CID 57263647) is 5-chloro-4,4,8-tris(methylsulfanyl)-2,3-dihydrochromene.
What is the SMILES notation for 5-chloro-4,4,8-tris(methylsulfanyl)-2,3-dihydrochromene?
The canonical SMILES for 5-chloro-4,4,8-tris(methylsulfanyl)-2,3-dihydrochromene is CSc1ccc(Cl)c2c1OCCC2(SC)SC.
What is the InChIKey of 5-chloro-4,4,8-tris(methylsulfanyl)-2,3-dihydrochromene?
The InChIKey is BBVVVDBRADUNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClOS3/c1-15-9-5-4-8(13)10-11(9)14-7-6-12(10,16-2)17-3/h4-5H,6-7H2,1-3H3.
What are the key properties of 5-chloro-4,4,8-tris(methylsulfanyl)-2,3-dihydrochromene?
5-chloro-4,4,8-tris(methylsulfanyl)-2,3-dihydrochromene has a molecular weight of 306.91 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,4,8-tris(methylsulfanyl)-2,3-dihydrochromene is sourced from PubChem (CID 57263647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).