(3S,4S)-5,8-difluoro-3-(2-methyl-1,3-dioxolan-2-yl)-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromene

C20H17F5O3S — CID 58445393

IUPAC(3S,4S)-5,8-difluoro-3-(2-methyl-1,3-dioxolan-2-yl)-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromene
SMILESCC1([C@@H]2COc3c(F)ccc(F)c3[C@H]2Sc2ccc(C(F)(F)F)cc2)OCCO1
InChIInChI=1S/C20H17F5O3S/c1-19(27-8-9-28-19)13-10-26-17-15(22)7-6-14(21)16(17)18(13)29-12-4-2-11(3-5-12)20(23,24)25/h2-7,13,18H,8-10H2,1H3/t13-,18+/m1/s1
InChIKeyBOJTZSMRUGCDJY-ACJLOTCBSA-N
MW432.41 g/mol
LogP5.59
Rot. Bonds3

About (3S,4S)-5,8-difluoro-3-(2-methyl-1,3-dioxolan-2-yl)-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromene

(3S,4S)-5,8-difluoro-3-(2-methyl-1,3-dioxolan-2-yl)-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromene (PubChem CID 58445393) has the molecular formula C20H17F5O3S and a molecular weight of 432.41 g/mol. Its IUPAC name is (3S,4S)-5,8-difluoro-3-(2-methyl-1,3-dioxolan-2-yl)-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(3S,4S)-5,8-difluoro-3-(2-methyl-1,3-dioxolan-2-yl)-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromene
PubChem CID58445393
Molecular FormulaC20H17F5O3S
Molecular Weight432.41 g/mol
Exact Mass432.08
IUPAC Name(3S,4S)-5,8-difluoro-3-(2-methyl-1,3-dioxolan-2-yl)-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromene
SMILESCC1([C@@H]2COc3c(F)ccc(F)c3[C@H]2Sc2ccc(C(F)(F)F)cc2)OCCO1
InChIInChI=1S/C20H17F5O3S/c1-19(27-8-9-28-19)13-10-26-17-15(22)7-6-14(21)16(17)18(13)29-12-4-2-11(3-5-12)20(23,24)25/h2-7,13,18H,8-10H2,1H3/t13-,18+/m1/s1
InChIKeyBOJTZSMRUGCDJY-ACJLOTCBSA-N
XLogP5.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.41
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5,8-difluoro-3-(2-methyl-1,3-dioxolan-2-yl)-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromene?
The IUPAC name of (3S,4S)-5,8-difluoro-3-(2-methyl-1,3-dioxolan-2-yl)-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromene (CID 58445393) is (3S,4S)-5,8-difluoro-3-(2-methyl-1,3-dioxolan-2-yl)-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromene.
What is the SMILES notation for (3S,4S)-5,8-difluoro-3-(2-methyl-1,3-dioxolan-2-yl)-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromene?
The canonical SMILES for (3S,4S)-5,8-difluoro-3-(2-methyl-1,3-dioxolan-2-yl)-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromene is CC1([C@@H]2COc3c(F)ccc(F)c3[C@H]2Sc2ccc(C(F)(F)F)cc2)OCCO1.
What is the InChIKey of (3S,4S)-5,8-difluoro-3-(2-methyl-1,3-dioxolan-2-yl)-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromene?
The InChIKey is BOJTZSMRUGCDJY-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H17F5O3S/c1-19(27-8-9-28-19)13-10-26-17-15(22)7-6-14(21)16(17)18(13)29-12-4-2-11(3-5-12)20(23,24)25/h2-7,13,18H,8-10H2,1H3/t13-,18+/m1/s1.
What are the key properties of (3S,4S)-5,8-difluoro-3-(2-methyl-1,3-dioxolan-2-yl)-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromene?
(3S,4S)-5,8-difluoro-3-(2-methyl-1,3-dioxolan-2-yl)-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromene has a molecular weight of 432.41 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5,8-difluoro-3-(2-methyl-1,3-dioxolan-2-yl)-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 58445393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).