[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid

C13H17NO2S — CID 22841696

IUPAC[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid
SMILESO=C(O)N[C@@]12CCCC[C@@H]1CCc1sccc12
InChIInChI=1S/C13H17NO2S/c15-12(16)14-13-7-2-1-3-9(13)4-5-11-10(13)6-8-17-11/h6,8-9,14H,1-5,7H2,(H,15,16)/t9-,13+/m1/s1
InChIKeyMOLBJORPIVVQIW-RNCFNFMXSA-N
MW251.35 g/mol
LogP3.35
Rot. Bonds1

About [(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid

[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid (PubChem CID 22841696) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is [(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid.

Molecular Properties

Compound Name[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid
PubChem CID22841696
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid
SMILESO=C(O)N[C@@]12CCCC[C@@H]1CCc1sccc12
InChIInChI=1S/C13H17NO2S/c15-12(16)14-13-7-2-1-3-9(13)4-5-11-10(13)6-8-17-11/h6,8-9,14H,1-5,7H2,(H,15,16)/t9-,13+/m1/s1
InChIKeyMOLBJORPIVVQIW-RNCFNFMXSA-N
XLogP3.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid with MolForge

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Related Compounds

5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine
CID 23273901
N-methyl-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine
CID 19106996
N-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine
CID 19107024
2-trimethylsilylethyl N-[(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamate
CID 15657677
(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine
CID 15657693
(5aS,9aS)-N-methyl-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine
CID 15657714
[(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid
CID 22841681
2-trimethylsilylethyl N-[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamate
CID 57132286

Frequently Asked Questions

What is the IUPAC name of [(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid?
The IUPAC name of [(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid (CID 22841696) is [(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid.
What is the SMILES notation for [(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid?
The canonical SMILES for [(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid is O=C(O)N[C@@]12CCCC[C@@H]1CCc1sccc12.
What is the InChIKey of [(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid?
The InChIKey is MOLBJORPIVVQIW-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-12(16)14-13-7-2-1-3-9(13)4-5-11-10(13)6-8-17-11/h6,8-9,14H,1-5,7H2,(H,15,16)/t9-,13+/m1/s1.
What are the key properties of [(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid?
[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid has a molecular weight of 251.35 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid is sourced from PubChem (CID 22841696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).