(4aR,10bR)-10b-(4-chlorophenyl)sulfanyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene

C18H15ClF2OS2 — CID 163900787

IUPAC(4aR,10bR)-10b-(4-chlorophenyl)sulfanyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene
SMILESFc1ccc(F)c2c1OC[C@H]1SCCC[C@@]21Sc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClF2OS2/c19-11-2-4-12(5-3-11)24-18-8-1-9-23-15(18)10-22-17-14(21)7-6-13(20)16(17)18/h2-7,15H,1,8-10H2/t15-,18+/m1/s1
InChIKeyQJQXTWQLFBMMLR-QAPCUYQASA-N
MW384.90 g/mol
LogP5.89
Rot. Bonds2

About (4aR,10bR)-10b-(4-chlorophenyl)sulfanyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene

(4aR,10bR)-10b-(4-chlorophenyl)sulfanyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene (PubChem CID 163900787) has the molecular formula C18H15ClF2OS2 and a molecular weight of 384.90 g/mol. Its IUPAC name is (4aR,10bR)-10b-(4-chlorophenyl)sulfanyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene.

Molecular Properties

Compound Name(4aR,10bR)-10b-(4-chlorophenyl)sulfanyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene
PubChem CID163900787
Molecular FormulaC18H15ClF2OS2
Molecular Weight384.90 g/mol
Exact Mass384.02
IUPAC Name(4aR,10bR)-10b-(4-chlorophenyl)sulfanyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene
SMILESFc1ccc(F)c2c1OC[C@H]1SCCC[C@@]21Sc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClF2OS2/c19-11-2-4-12(5-3-11)24-18-8-1-9-23-15(18)10-22-17-14(21)7-6-13(20)16(17)18/h2-7,15H,1,8-10H2/t15-,18+/m1/s1
InChIKeyQJQXTWQLFBMMLR-QAPCUYQASA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.90
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Sch-900229
CID 25164607
2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethanol
CID 25165014
4-(4-Chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene
CID 24875617
4-(4-Chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromene
CID 24875895
(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 24876170
(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-[2-(trifluoromethylsulfonyl)ethyl]-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25164608
(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-(2-ethylsulfonylethyl)-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25164609
CID 25164810
CID 25164810
(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-propylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25164811
(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-propan-2-ylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25164812
[(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol
CID 46884828
(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methyl-3,4-dihydro-2H-chromene
CID 46884829

Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-10b-(4-chlorophenyl)sulfanyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene?
The IUPAC name of (4aR,10bR)-10b-(4-chlorophenyl)sulfanyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene (CID 163900787) is (4aR,10bR)-10b-(4-chlorophenyl)sulfanyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene.
What is the SMILES notation for (4aR,10bR)-10b-(4-chlorophenyl)sulfanyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene?
The canonical SMILES for (4aR,10bR)-10b-(4-chlorophenyl)sulfanyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene is Fc1ccc(F)c2c1OC[C@H]1SCCC[C@@]21Sc1ccc(Cl)cc1.
What is the InChIKey of (4aR,10bR)-10b-(4-chlorophenyl)sulfanyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene?
The InChIKey is QJQXTWQLFBMMLR-QAPCUYQASA-N. The full InChI is InChI=1S/C18H15ClF2OS2/c19-11-2-4-12(5-3-11)24-18-8-1-9-23-15(18)10-22-17-14(21)7-6-13(20)16(17)18/h2-7,15H,1,8-10H2/t15-,18+/m1/s1.
What are the key properties of (4aR,10bR)-10b-(4-chlorophenyl)sulfanyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene?
(4aR,10bR)-10b-(4-chlorophenyl)sulfanyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene has a molecular weight of 384.90 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-10b-(4-chlorophenyl)sulfanyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene is sourced from PubChem (CID 163900787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).