[(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid

C13H15NO2S — CID 22841681

IUPAC[(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid
SMILESO=C(O)N[C@@]12CC=CC[C@@H]1CCc1sccc12
InChIInChI=1S/C13H15NO2S/c15-12(16)14-13-7-2-1-3-9(13)4-5-11-10(13)6-8-17-11/h1-2,6,8-9,14H,3-5,7H2,(H,15,16)/t9-,13+/m1/s1
InChIKeyFTQZMSFHVVGRRE-RNCFNFMXSA-N
MW249.33 g/mol
LogP3.12
Rot. Bonds1

About [(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid

[(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid (PubChem CID 22841681) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is [(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid.

Molecular Properties

Compound Name[(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid
PubChem CID22841681
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name[(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid
SMILESO=C(O)N[C@@]12CC=CC[C@@H]1CCc1sccc12
InChIInChI=1S/C13H15NO2S/c15-12(16)14-13-7-2-1-3-9(13)4-5-11-10(13)6-8-17-11/h1-2,6,8-9,14H,3-5,7H2,(H,15,16)/t9-,13+/m1/s1
InChIKeyFTQZMSFHVVGRRE-RNCFNFMXSA-N
XLogP3.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid?
The IUPAC name of [(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid (CID 22841681) is [(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid.
What is the SMILES notation for [(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid?
The canonical SMILES for [(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid is O=C(O)N[C@@]12CC=CC[C@@H]1CCc1sccc12.
What is the InChIKey of [(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid?
The InChIKey is FTQZMSFHVVGRRE-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H15NO2S/c15-12(16)14-13-7-2-1-3-9(13)4-5-11-10(13)6-8-17-11/h1-2,6,8-9,14H,3-5,7H2,(H,15,16)/t9-,13+/m1/s1.
What are the key properties of [(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid?
[(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid has a molecular weight of 249.33 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid is sourced from PubChem (CID 22841681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).