2-[(5-chlorothiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid

C10H13ClO3S2 — CID 105355772

IUPAC2-[(5-chlorothiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C10H13ClO3S2/c1-6(2)9(10(12)13)16(14)5-7-3-4-8(11)15-7/h3-4,6,9H,5H2,1-2H3,(H,12,13)
InChIKeyUZKNAMJOXBXAGC-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.76
Rot. Bonds5

About 2-[(5-chlorothiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid

2-[(5-chlorothiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid (PubChem CID 105355772) has the molecular formula C10H13ClO3S2 and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid
PubChem CID105355772
Molecular FormulaC10H13ClO3S2
Molecular Weight280.80 g/mol
Exact Mass280.00
IUPAC Name2-[(5-chlorothiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C10H13ClO3S2/c1-6(2)9(10(12)13)16(14)5-7-3-4-8(11)15-7/h3-4,6,9H,5H2,1-2H3,(H,12,13)
InChIKeyUZKNAMJOXBXAGC-UHFFFAOYSA-N
XLogP2.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-ethylthiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid
CID 105355942
(2S)-N-benzyl-2-[(R)-(5-chlorothiophen-2-yl)methylsulfinyl]propanamide
CID 95599579
(2R)-2-[(R)-(5-chlorothiophen-2-yl)methylsulfinyl]-N-cyclohexylpropanamide
CID 95599592
2-benzylsulfinyl-3-methylbutanoic acid
CID 61303941
2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid
CID 107768751
(2S)-2-[(5-chlorothiophen-2-yl)methoxy]propanoic acid
CID 104876424
(2R)-2-[[2-(5-chlorothiophen-2-yl)acetyl]amino]propanoic acid
CID 98015763
2-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid
CID 54883405
(2S)-2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 103630177
4-[(5-chlorothiophen-2-yl)methylsulfinyl]-N,N-dimethylbutanamide
CID 75426507
3-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid
CID 66115690
1-(5-chlorothiophen-2-yl)-3-(2-methylpropylsulfanyl)propan-2-one
CID 65138405

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid (CID 105355772) is 2-[(5-chlorothiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)S(=O)Cc1ccc(Cl)s1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid?
The InChIKey is UZKNAMJOXBXAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3S2/c1-6(2)9(10(12)13)16(14)5-7-3-4-8(11)15-7/h3-4,6,9H,5H2,1-2H3,(H,12,13).
What are the key properties of 2-[(5-chlorothiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid?
2-[(5-chlorothiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid has a molecular weight of 280.80 g/mol, XLogP of 2.76, 5 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)methylsulfinyl]-3-methylbutanoic acid is sourced from PubChem (CID 105355772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).