1-benzothiophen-3-yl hydrogen carbonate

C9H6O3S — CID 69337463

IUPAC1-benzothiophen-3-yl hydrogen carbonate
SMILESO=C(O)Oc1csc2ccccc12
InChIInChI=1S/C9H6O3S/c10-9(11)12-7-5-13-8-4-2-1-3-6(7)8/h1-5H,(H,10,11)
InChIKeyVJEDEKHONXGBEC-UHFFFAOYSA-N
MW194.21 g/mol
LogP2.96
Rot. Bonds1

About 1-benzothiophen-3-yl hydrogen carbonate

1-benzothiophen-3-yl hydrogen carbonate (PubChem CID 69337463) has the molecular formula C9H6O3S and a molecular weight of 194.21 g/mol. Its IUPAC name is 1-benzothiophen-3-yl hydrogen carbonate.

Molecular Properties

Compound Name1-benzothiophen-3-yl hydrogen carbonate
PubChem CID69337463
Molecular FormulaC9H6O3S
Molecular Weight194.21 g/mol
Exact Mass194.00
IUPAC Name1-benzothiophen-3-yl hydrogen carbonate
SMILESO=C(O)Oc1csc2ccccc12
InChIInChI=1S/C9H6O3S/c10-9(11)12-7-5-13-8-4-2-1-3-6(7)8/h1-5H,(H,10,11)
InChIKeyVJEDEKHONXGBEC-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-benzothiophen-3-yl hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzothiophen-3-yl N-(1,2-benzoxazol-3-yl)carbamate
CID 67407286
[4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate
CID 70395721
4-(1-benzothiophen-3-yloxy)benzaldehyde
CID 11265291
(3-fluoro-1-benzothiophen-2-yl) hydrogen carbonate
CID 69364733
(2S)-2-anilino-2-(1-benzothiophen-3-yl)acetic acid
CID 154462738
5-(1-benzothiophen-3-yl)furan-2-carboxylic acid
CID 4189591
(3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid
CID 94550405
(R)-1-benzothiophen-3-yl(phenyl)methanol
CID 101489601
ethyl 1-benzothiophene-3-carboxylate
CID 898679
4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid
CID 510857
S-methyl 1-benzothiophene-3-carbothioate
CID 119090486
2-[2-amino-2-(1-benzothiophen-3-yl)ethoxy]acetamide
CID 61328580

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl hydrogen carbonate?
The IUPAC name of 1-benzothiophen-3-yl hydrogen carbonate (CID 69337463) is 1-benzothiophen-3-yl hydrogen carbonate.
What is the SMILES notation for 1-benzothiophen-3-yl hydrogen carbonate?
The canonical SMILES for 1-benzothiophen-3-yl hydrogen carbonate is O=C(O)Oc1csc2ccccc12.
What is the InChIKey of 1-benzothiophen-3-yl hydrogen carbonate?
The InChIKey is VJEDEKHONXGBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3S/c10-9(11)12-7-5-13-8-4-2-1-3-6(7)8/h1-5H,(H,10,11).
What are the key properties of 1-benzothiophen-3-yl hydrogen carbonate?
1-benzothiophen-3-yl hydrogen carbonate has a molecular weight of 194.21 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl hydrogen carbonate is sourced from PubChem (CID 69337463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).