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

C18H17NO3S — CID 118368384

IUPAC(3aS,4R,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide
SMILESO=S1O[C@H]2[C@H](n3c4ccccc4c4ccccc43)CCC[C@H]2O1
InChIInChI=1S/C18H17NO3S/c20-23-21-17-11-5-10-16(18(17)22-23)19-14-8-3-1-6-12(14)13-7-2-4-9-15(13)19/h1-4,6-9,16-18H,5,10-11H2/t16-,17-,18+,23?/m1/s1
InChIKeyKBHZSJSGOQTRPI-PSLLWMRSSA-N
MW327.40 g/mol
LogP3.88
Rot. Bonds1

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

(3aS,4R,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide (PubChem CID 118368384) has the molecular formula C18H17NO3S and a molecular weight of 327.40 g/mol. Its IUPAC name is (3aS,4R,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide.

Molecular Properties

Compound Name(3aS,4R,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide
PubChem CID118368384
Molecular FormulaC18H17NO3S
Molecular Weight327.40 g/mol
Exact Mass327.09
IUPAC Name(3aS,4R,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide
SMILESO=S1O[C@H]2[C@H](n3c4ccccc4c4ccccc43)CCC[C@H]2O1
InChIInChI=1S/C18H17NO3S/c20-23-21-17-11-5-10-16(18(17)22-23)19-14-8-3-1-6-12(14)13-7-2-4-9-15(13)19/h1-4,6-9,16-18H,5,10-11H2/t16-,17-,18+,23?/m1/s1
InChIKeyKBHZSJSGOQTRPI-PSLLWMRSSA-N
XLogP3.88
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aS,7S)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide
CID 161250182
3-carbazol-9-ylcyclohexane-1,2-diol
CID 123529337
9-cyclobutylcarbazole
CID 66713557
9-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)carbazole
CID 91143240
bis(4-carbazol-9-yl-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-dimethylsilane
CID 90950614
3-carbazol-9-ylcycloheptane-1,2-diol
CID 126531025
cis-(1R,2S)-3-carbazol-9-ylcycloheptane-1,2-diol
CID 140895217
2-amino-6-carbazol-9-ylcyclohexan-1-ol
CID 123469033
(3aS,4R,7aR)-N-(4-bromophenyl)-2-oxo-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiol-4-amine
CID 126674425
9-cyclononylcarbazole
CID 139570160
(3aR,7aS)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;10H-phenothiazine
CID 144921547
25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene
CID 85282088

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide?
The IUPAC name of (3aS,4R,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide (CID 118368384) is (3aS,4R,7aR)-4-carbazol-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-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide?
The canonical SMILES for (3aS,4R,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide is O=S1O[C@H]2[C@H](n3c4ccccc4c4ccccc43)CCC[C@H]2O1.
What is the InChIKey of (3aS,4R,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide?
The InChIKey is KBHZSJSGOQTRPI-PSLLWMRSSA-N. The full InChI is InChI=1S/C18H17NO3S/c20-23-21-17-11-5-10-16(18(17)22-23)19-14-8-3-1-6-12(14)13-7-2-4-9-15(13)19/h1-4,6-9,16-18H,5,10-11H2/t16-,17-,18+,23?/m1/s1.
What are the key properties of (3aS,4R,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide?
(3aS,4R,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide has a molecular weight of 327.40 g/mol, XLogP of 3.88, 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-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide is sourced from PubChem (CID 118368384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).