4,5,6,7-tetrahydro-1-benzothiophen-5-ylcarbamic acid

C9H11NO2S — CID 146278852

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-5-ylcarbamic acid
SMILESO=C(O)NC1CCc2sccc2C1
InChIInChI=1S/C9H11NO2S/c11-9(12)10-7-1-2-8-6(5-7)3-4-13-8/h3-4,7,10H,1-2,5H2,(H,11,12)
InChIKeyHVJJFBFPCLGRJR-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.87
Rot. Bonds1

About 4,5,6,7-tetrahydro-1-benzothiophen-5-ylcarbamic acid

4,5,6,7-tetrahydro-1-benzothiophen-5-ylcarbamic acid (PubChem CID 146278852) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-5-ylcarbamic acid.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-5-ylcarbamic acid
PubChem CID146278852
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-5-ylcarbamic acid
SMILESO=C(O)NC1CCc2sccc2C1
InChIInChI=1S/C9H11NO2S/c11-9(12)10-7-1-2-8-6(5-7)3-4-13-8/h3-4,7,10H,1-2,5H2,(H,11,12)
InChIKeyHVJJFBFPCLGRJR-UHFFFAOYSA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Formamide, N-(4,5,6,7-tetrahydrobenzo[b]thien-4-yl)-
CID 93944
[(2-Fluorophenyl)-thiophen-2-ylmethyl]carbamic acid
CID 90860633
[(3-Fluorophenyl)-thiophen-3-ylmethyl]carbamic acid
CID 91096527
[(2-Fluorophenyl)-thiophen-3-ylmethyl]carbamic acid
CID 91266835
[(3-Fluorophenyl)-thiophen-2-ylmethyl]carbamic acid
CID 91358283
2-(6-Fluoro-1-benzothiophen-4-yl)ethylcarbamic acid
CID 135380973
2-(4-Fluoro-1-benzothiophen-5-yl)ethylcarbamic acid
CID 135381438
2-(7-Fluoro-1-benzothiophen-5-yl)ethylcarbamic acid
CID 135381549
(3-Fluoro-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)carbamic acid
CID 176348042
4,5,6,7-Tetrahydro-1-benzothiophen-5-amine
CID 10866545
methyl N-(4,5,6,7-tetrahydro-1-benzothiophen-6-yl)carbamate
CID 16638951
5-Methoxycarbonylamino-4,5,6,7-tetrahydrobenzo[b]thiophene
CID 18929756

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-5-ylcarbamic acid?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-5-ylcarbamic acid (CID 146278852) is 4,5,6,7-tetrahydro-1-benzothiophen-5-ylcarbamic acid.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-5-ylcarbamic acid?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-5-ylcarbamic acid is O=C(O)NC1CCc2sccc2C1.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-5-ylcarbamic acid?
The InChIKey is HVJJFBFPCLGRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c11-9(12)10-7-1-2-8-6(5-7)3-4-13-8/h3-4,7,10H,1-2,5H2,(H,11,12).
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-5-ylcarbamic acid?
4,5,6,7-tetrahydro-1-benzothiophen-5-ylcarbamic acid has a molecular weight of 197.26 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophen-5-ylcarbamic acid is sourced from PubChem (CID 146278852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).