2-[(5-chlorothiophen-2-yl)methyl]thiolane-2-carboxylic acid

C10H11ClO2S2 — CID 83173851

IUPAC2-[(5-chlorothiophen-2-yl)methyl]thiolane-2-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)s2)CCCS1
InChIInChI=1S/C10H11ClO2S2/c11-8-3-2-7(15-8)6-10(9(12)13)4-1-5-14-10/h2-3H,1,4-6H2,(H,12,13)
InChIKeyKSNUVIUFUDFDAO-UHFFFAOYSA-N
MW262.78 g/mol
LogP3.29
Rot. Bonds3

About 2-[(5-chlorothiophen-2-yl)methyl]thiolane-2-carboxylic acid

2-[(5-chlorothiophen-2-yl)methyl]thiolane-2-carboxylic acid (PubChem CID 83173851) has the molecular formula C10H11ClO2S2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl]thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl]thiolane-2-carboxylic acid
PubChem CID83173851
Molecular FormulaC10H11ClO2S2
Molecular Weight262.78 g/mol
Exact Mass261.99
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl]thiolane-2-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)s2)CCCS1
InChIInChI=1S/C10H11ClO2S2/c11-8-3-2-7(15-8)6-10(9(12)13)4-1-5-14-10/h2-3H,1,4-6H2,(H,12,13)
InChIKeyKSNUVIUFUDFDAO-UHFFFAOYSA-N
XLogP3.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid
CID 83173591
[1-[(5-chlorothiophen-2-yl)methyl]cyclopropyl]methanol
CID 66025210
1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol
CID 65147193
2-(2,3-dihydro-1H-inden-5-ylmethyl)thiolane-2-carboxylic acid
CID 83173297
1-[(5-chlorothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 65393039
3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469997
[3-[(5-chlorothiophen-2-yl)methyl]oxetan-3-yl]methanol
CID 116930330
2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid
CID 104813031
4-[(5-chlorothiophen-2-yl)methyl]oxepan-4-amine
CID 65076621
1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246509
3-[(5-chlorothiophen-2-yl)methyl]oxolan-3-ol
CID 65146101
2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid
CID 83173223

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl]thiolane-2-carboxylic acid?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl]thiolane-2-carboxylic acid (CID 83173851) is 2-[(5-chlorothiophen-2-yl)methyl]thiolane-2-carboxylic acid.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl]thiolane-2-carboxylic acid?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl]thiolane-2-carboxylic acid is O=C(O)C1(Cc2ccc(Cl)s2)CCCS1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl]thiolane-2-carboxylic acid?
The InChIKey is KSNUVIUFUDFDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S2/c11-8-3-2-7(15-8)6-10(9(12)13)4-1-5-14-10/h2-3H,1,4-6H2,(H,12,13).
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl]thiolane-2-carboxylic acid?
2-[(5-chlorothiophen-2-yl)methyl]thiolane-2-carboxylic acid has a molecular weight of 262.78 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methyl]thiolane-2-carboxylic acid is sourced from PubChem (CID 83173851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).