2-[2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethylsulfanyl]acetic acid

C12H20O2S2 — CID 129243427

IUPAC2-[2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethylsulfanyl]acetic acid
SMILESCC(C)C1=CCC(C)(CCSCC(=O)O)S1
InChIInChI=1S/C12H20O2S2/c1-9(2)10-4-5-12(3,16-10)6-7-15-8-11(13)14/h4,9H,5-8H2,1-3H3,(H,13,14)
InChIKeyULXMJHYJRJVCCX-UHFFFAOYSA-N
MW260.42 g/mol
LogP3.63
Rot. Bonds6

About 2-[2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethylsulfanyl]acetic acid

2-[2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethylsulfanyl]acetic acid (PubChem CID 129243427) has the molecular formula C12H20O2S2 and a molecular weight of 260.42 g/mol. Its IUPAC name is 2-[2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethylsulfanyl]acetic acid
PubChem CID129243427
Molecular FormulaC12H20O2S2
Molecular Weight260.42 g/mol
Exact Mass260.09
IUPAC Name2-[2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethylsulfanyl]acetic acid
SMILESCC(C)C1=CCC(C)(CCSCC(=O)O)S1
InChIInChI=1S/C12H20O2S2/c1-9(2)10-4-5-12(3,16-10)6-7-15-8-11(13)14/h4,9H,5-8H2,1-3H3,(H,13,14)
InChIKeyULXMJHYJRJVCCX-UHFFFAOYSA-N
XLogP3.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethylsulfanyl]acetic acid (CID 129243427) is 2-[2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethylsulfanyl]acetic acid is CC(C)C1=CCC(C)(CCSCC(=O)O)S1.
What is the InChIKey of 2-[2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethylsulfanyl]acetic acid?
The InChIKey is ULXMJHYJRJVCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S2/c1-9(2)10-4-5-12(3,16-10)6-7-15-8-11(13)14/h4,9H,5-8H2,1-3H3,(H,13,14).
What are the key properties of 2-[2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethylsulfanyl]acetic acid?
2-[2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethylsulfanyl]acetic acid has a molecular weight of 260.42 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethylsulfanyl]acetic acid is sourced from PubChem (CID 129243427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).