(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-(phenylsulfanylmethyl)-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one

C23H27NO2S2 — CID 11866382

IUPAC(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-(phenylsulfanylmethyl)-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(CSc4ccccc4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C23H27NO2S2/c1-13-16-9-10-23(3)11-17-20(14(2)19(23)21(16)26-22(13)25)24-18(28-17)12-27-15-7-5-4-6-8-15/h4-8,13-14,16,19,21H,9-12H2,1-3H3/t13-,14-,16-,19+,21-,23-/m0/s1
InChIKeyKJMYEPALBFHMKS-DGQMRZNCSA-N
MW413.61 g/mol
LogP5.69
Rot. Bonds3

About (3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-(phenylsulfanylmethyl)-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one

(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-(phenylsulfanylmethyl)-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one (PubChem CID 11866382) has the molecular formula C23H27NO2S2 and a molecular weight of 413.61 g/mol. Its IUPAC name is (3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-(phenylsulfanylmethyl)-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one.

Molecular Properties

Compound Name(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-(phenylsulfanylmethyl)-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
PubChem CID11866382
Molecular FormulaC23H27NO2S2
Molecular Weight413.61 g/mol
Exact Mass413.15
IUPAC Name(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-(phenylsulfanylmethyl)-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(CSc4ccccc4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C23H27NO2S2/c1-13-16-9-10-23(3)11-17-20(14(2)19(23)21(16)26-22(13)25)24-18(28-17)12-27-15-7-5-4-6-8-15/h4-8,13-14,16,19,21H,9-12H2,1-3H3/t13-,14-,16-,19+,21-,23-/m0/s1
InChIKeyKJMYEPALBFHMKS-DGQMRZNCSA-N
XLogP5.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-(phenylsulfanylmethyl)-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-(phenylsulfanylmethyl)-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
The IUPAC name of (3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-(phenylsulfanylmethyl)-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one (CID 11866382) is (3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-(phenylsulfanylmethyl)-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one.
What is the SMILES notation for (3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-(phenylsulfanylmethyl)-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
The canonical SMILES for (3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-(phenylsulfanylmethyl)-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(CSc4ccccc4)nc3[C@@H](C)[C@H]21.
What is the InChIKey of (3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-(phenylsulfanylmethyl)-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
The InChIKey is KJMYEPALBFHMKS-DGQMRZNCSA-N. The full InChI is InChI=1S/C23H27NO2S2/c1-13-16-9-10-23(3)11-17-20(14(2)19(23)21(16)26-22(13)25)24-18(28-17)12-27-15-7-5-4-6-8-15/h4-8,13-14,16,19,21H,9-12H2,1-3H3/t13-,14-,16-,19+,21-,23-/m0/s1.
What are the key properties of (3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-(phenylsulfanylmethyl)-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-(phenylsulfanylmethyl)-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one has a molecular weight of 413.61 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-(phenylsulfanylmethyl)-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one is sourced from PubChem (CID 11866382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).