8-benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene

C16H13ClF2OS — CID 138520596

IUPAC8-benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene
SMILESFC1(F)CCOc2c(SCc3ccccc3)ccc(Cl)c21
InChIInChI=1S/C16H13ClF2OS/c17-12-6-7-13(21-10-11-4-2-1-3-5-11)15-14(12)16(18,19)8-9-20-15/h1-7H,8-10H2
InChIKeyBZLJWOUENZEQIJ-UHFFFAOYSA-N
MW326.80 g/mol
LogP5.51
Rot. Bonds3

About 8-benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene

8-benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene (PubChem CID 138520596) has the molecular formula C16H13ClF2OS and a molecular weight of 326.80 g/mol. Its IUPAC name is 8-benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene.

Molecular Properties

Compound Name8-benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene
PubChem CID138520596
Molecular FormulaC16H13ClF2OS
Molecular Weight326.80 g/mol
Exact Mass326.03
IUPAC Name8-benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene
SMILESFC1(F)CCOc2c(SCc3ccccc3)ccc(Cl)c21
InChIInChI=1S/C16H13ClF2OS/c17-12-6-7-13(21-10-11-4-2-1-3-5-11)15-14(12)16(18,19)8-9-20-15/h1-7H,8-10H2
InChIKeyBZLJWOUENZEQIJ-UHFFFAOYSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.80
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methyl-3,4-dihydro-2H-chromene
CID 46884829
4-((4-Chlorophenyl)sulfonyl)-5,8-difluorochroman
CID 24875527
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(4-chlorophenyl)sulfane
CID 162623263
4-(4-Chlorophenyl)sulfonyl-5,8-difluoro-4-prop-2-enyl-2,3-dihydrochromene
CID 24875620
4-(4-chlorophenyl)sulfonyl-5,7-difluoro-3,4-dihydro-2H-chromene
CID 24875706
4-(4-Chloro-benzenesulfonyl)-5,8-difluoro-3-methyl-chroman
CID 24875800
(4R)-4-(4-chlorophenyl)sulfonyl-2-ethyl-5,8-difluoro-3,4-dihydro-2H-chromene
CID 24875802
4-[(4-Chlorophenyl)sulfonyl]-6-fluoro-3,4-dihydro-2H-1-benzopyran
CID 24875894
4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2-methyl-3,4-dihydro-2H-chromene
CID 24875896
4-(4-chlorophenyl)sulfonyl-6-fluoro-2-methyl-3,4-dihydro-2H-chromene
CID 24876175
4-(4-chlorophenyl)sulfonyl-6,8-difluoro-3,4-dihydro-2H-chromene
CID 24876176
4-(4-chlorophenyl)sulfonyl-5,6,8-trifluoro-3,4-dihydro-2H-chromene
CID 24876253

Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene?
The IUPAC name of 8-benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene (CID 138520596) is 8-benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene.
What is the SMILES notation for 8-benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene?
The canonical SMILES for 8-benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene is FC1(F)CCOc2c(SCc3ccccc3)ccc(Cl)c21.
What is the InChIKey of 8-benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene?
The InChIKey is BZLJWOUENZEQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2OS/c17-12-6-7-13(21-10-11-4-2-1-3-5-11)15-14(12)16(18,19)8-9-20-15/h1-7H,8-10H2.
What are the key properties of 8-benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene?
8-benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene has a molecular weight of 326.80 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene is sourced from PubChem (CID 138520596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).