(5aS,10bR)-3,4,5a,10b-tetrahydro-2H-[1]benzothiolo[2,3-b][1]benzofuran-1-one

C14H12O2S — CID 10060386

IUPAC(5aS,10bR)-3,4,5a,10b-tetrahydro-2H-[1]benzothiolo[2,3-b][1]benzofuran-1-one
SMILESO=C1CCCC2=C1[C@@H]1c3ccccc3S[C@@H]1O2
InChIInChI=1S/C14H12O2S/c15-9-5-3-6-10-13(9)12-8-4-1-2-7-11(8)17-14(12)16-10/h1-2,4,7,12,14H,3,5-6H2/t12-,14-/m0/s1
InChIKeyXJDCNSKWXQEQFI-JSGCOSHPSA-N
MW244.31 g/mol
LogP3.24
Rot. Bonds

About (5aS,10bR)-3,4,5a,10b-tetrahydro-2H-[1]benzothiolo[2,3-b][1]benzofuran-1-one

(5aS,10bR)-3,4,5a,10b-tetrahydro-2H-[1]benzothiolo[2,3-b][1]benzofuran-1-one (PubChem CID 10060386) has the molecular formula C14H12O2S and a molecular weight of 244.31 g/mol. Its IUPAC name is (5aS,10bR)-3,4,5a,10b-tetrahydro-2H-[1]benzothiolo[2,3-b][1]benzofuran-1-one.

Molecular Properties

Compound Name(5aS,10bR)-3,4,5a,10b-tetrahydro-2H-[1]benzothiolo[2,3-b][1]benzofuran-1-one
PubChem CID10060386
Molecular FormulaC14H12O2S
Molecular Weight244.31 g/mol
Exact Mass244.06
IUPAC Name(5aS,10bR)-3,4,5a,10b-tetrahydro-2H-[1]benzothiolo[2,3-b][1]benzofuran-1-one
SMILESO=C1CCCC2=C1[C@@H]1c3ccccc3S[C@@H]1O2
InChIInChI=1S/C14H12O2S/c15-9-5-3-6-10-13(9)12-8-4-1-2-7-11(8)17-14(12)16-10/h1-2,4,7,12,14H,3,5-6H2/t12-,14-/m0/s1
InChIKeyXJDCNSKWXQEQFI-JSGCOSHPSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aS,10bR)-3,4,5a,10b-tetrahydro-2H-[1]benzothiolo[2,3-b][1]benzofuran-1-one with MolForge

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Related Compounds

(4bR,9bS)-4b,6,7,8,9b,10-hexahydroindeno[1,2-b][1]benzofuran-9-one
CID 15527247
9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 1034646
(2R,3R)-3-phenyl-2-(pyridine-2-carbonyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 102410931
3-(4-chlorophenyl)-2-nitro-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 3369894
4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
CID 56650530
N-[(3R,4S)-4-(2-bromophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide
CID 51353983
(1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one
CID 11469555
7-methyl-4-[2-(6-methyl-2-oxochromen-4-yl)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-yl]chromen-2-one
CID 155558320
6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 3159884
(4R)-4-[2-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878423
3a,8b-dihydro-[1]benzothiolo[2,3-b]furan
CID 156700046
(2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
CID 98535499

Frequently Asked Questions

What is the IUPAC name of (5aS,10bR)-3,4,5a,10b-tetrahydro-2H-[1]benzothiolo[2,3-b][1]benzofuran-1-one?
The IUPAC name of (5aS,10bR)-3,4,5a,10b-tetrahydro-2H-[1]benzothiolo[2,3-b][1]benzofuran-1-one (CID 10060386) is (5aS,10bR)-3,4,5a,10b-tetrahydro-2H-[1]benzothiolo[2,3-b][1]benzofuran-1-one.
What is the SMILES notation for (5aS,10bR)-3,4,5a,10b-tetrahydro-2H-[1]benzothiolo[2,3-b][1]benzofuran-1-one?
The canonical SMILES for (5aS,10bR)-3,4,5a,10b-tetrahydro-2H-[1]benzothiolo[2,3-b][1]benzofuran-1-one is O=C1CCCC2=C1[C@@H]1c3ccccc3S[C@@H]1O2.
What is the InChIKey of (5aS,10bR)-3,4,5a,10b-tetrahydro-2H-[1]benzothiolo[2,3-b][1]benzofuran-1-one?
The InChIKey is XJDCNSKWXQEQFI-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H12O2S/c15-9-5-3-6-10-13(9)12-8-4-1-2-7-11(8)17-14(12)16-10/h1-2,4,7,12,14H,3,5-6H2/t12-,14-/m0/s1.
What are the key properties of (5aS,10bR)-3,4,5a,10b-tetrahydro-2H-[1]benzothiolo[2,3-b][1]benzofuran-1-one?
(5aS,10bR)-3,4,5a,10b-tetrahydro-2H-[1]benzothiolo[2,3-b][1]benzofuran-1-one has a molecular weight of 244.31 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,10bR)-3,4,5a,10b-tetrahydro-2H-[1]benzothiolo[2,3-b][1]benzofuran-1-one is sourced from PubChem (CID 10060386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).