(3aS,4R,7aR)-4-(3,6-difluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide

C18H15F2NO3S — CID 118368435

IUPAC(3aS,4R,7aR)-4-(3,6-difluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide
SMILESO=S1O[C@H]2[C@H](n3c4ccc(F)cc4c4cc(F)ccc43)CCC[C@H]2O1
InChIInChI=1S/C18H15F2NO3S/c19-10-4-6-14-12(8-10)13-9-11(20)5-7-15(13)21(14)16-2-1-3-17-18(16)24-25(22)23-17/h4-9,16-18H,1-3H2/t16-,17-,18+,25?/m1/s1
InChIKeyITTURPMVJKIFLT-BLBDRVRNSA-N
MW363.39 g/mol
LogP4.16
Rot. Bonds1

About (3aS,4R,7aR)-4-(3,6-difluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide

(3aS,4R,7aR)-4-(3,6-difluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide (PubChem CID 118368435) has the molecular formula C18H15F2NO3S and a molecular weight of 363.39 g/mol. Its IUPAC name is (3aS,4R,7aR)-4-(3,6-difluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide.

Molecular Properties

Compound Name(3aS,4R,7aR)-4-(3,6-difluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide
PubChem CID118368435
Molecular FormulaC18H15F2NO3S
Molecular Weight363.39 g/mol
Exact Mass363.07
IUPAC Name(3aS,4R,7aR)-4-(3,6-difluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide
SMILESO=S1O[C@H]2[C@H](n3c4ccc(F)cc4c4cc(F)ccc43)CCC[C@H]2O1
InChIInChI=1S/C18H15F2NO3S/c19-10-4-6-14-12(8-10)13-9-11(20)5-7-15(13)21(14)16-2-1-3-17-18(16)24-25(22)23-17/h4-9,16-18H,1-3H2/t16-,17-,18+,25?/m1/s1
InChIKeyITTURPMVJKIFLT-BLBDRVRNSA-N
XLogP4.16
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,4R,7aR)-4-(3,6-difluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-4-(3,6-difluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide?
The IUPAC name of (3aS,4R,7aR)-4-(3,6-difluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide (CID 118368435) is (3aS,4R,7aR)-4-(3,6-difluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide.
What is the SMILES notation for (3aS,4R,7aR)-4-(3,6-difluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide?
The canonical SMILES for (3aS,4R,7aR)-4-(3,6-difluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide is O=S1O[C@H]2[C@H](n3c4ccc(F)cc4c4cc(F)ccc43)CCC[C@H]2O1.
What is the InChIKey of (3aS,4R,7aR)-4-(3,6-difluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide?
The InChIKey is ITTURPMVJKIFLT-BLBDRVRNSA-N. The full InChI is InChI=1S/C18H15F2NO3S/c19-10-4-6-14-12(8-10)13-9-11(20)5-7-15(13)21(14)16-2-1-3-17-18(16)24-25(22)23-17/h4-9,16-18H,1-3H2/t16-,17-,18+,25?/m1/s1.
What are the key properties of (3aS,4R,7aR)-4-(3,6-difluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide?
(3aS,4R,7aR)-4-(3,6-difluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide has a molecular weight of 363.39 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-4-(3,6-difluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide is sourced from PubChem (CID 118368435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).