1-[hydroxy(thiophen-2-yl)methyl]cyclopropane-1-carboxylic acid

C9H10O3S — CID 116836256

IUPAC1-[hydroxy(thiophen-2-yl)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(O)c2cccs2)CC1
InChIInChI=1S/C9H10O3S/c10-7(6-2-1-5-13-6)9(3-4-9)8(11)12/h1-2,5,7,10H,3-4H2,(H,11,12)
InChIKeyIPGHVMMCQPLGCG-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.65
Rot. Bonds3

About 1-[hydroxy(thiophen-2-yl)methyl]cyclopropane-1-carboxylic acid

1-[hydroxy(thiophen-2-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116836256) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 1-[hydroxy(thiophen-2-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[hydroxy(thiophen-2-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID116836256
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name1-[hydroxy(thiophen-2-yl)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(O)c2cccs2)CC1
InChIInChI=1S/C9H10O3S/c10-7(6-2-1-5-13-6)9(3-4-9)8(11)12/h1-2,5,7,10H,3-4H2,(H,11,12)
InChIKeyIPGHVMMCQPLGCG-UHFFFAOYSA-N
XLogP1.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy(thiophen-2-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[hydroxy(thiophen-2-yl)methyl]cyclopropane-1-carboxylic acid (CID 116836256) is 1-[hydroxy(thiophen-2-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[hydroxy(thiophen-2-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[hydroxy(thiophen-2-yl)methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(O)c2cccs2)CC1.
What is the InChIKey of 1-[hydroxy(thiophen-2-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is IPGHVMMCQPLGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c10-7(6-2-1-5-13-6)9(3-4-9)8(11)12/h1-2,5,7,10H,3-4H2,(H,11,12).
What are the key properties of 1-[hydroxy(thiophen-2-yl)methyl]cyclopropane-1-carboxylic acid?
1-[hydroxy(thiophen-2-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 198.24 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy(thiophen-2-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116836256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).