chlorobenzene;2-(sulfanylmethyl)butanoic acid

C11H15ClO2S — CID 175366985

IUPACchlorobenzene;2-(sulfanylmethyl)butanoic acid
SMILESCCC(CS)C(=O)O.Clc1ccccc1
InChIInChI=1S/C6H5Cl.C5H10O2S/c7-6-4-2-1-3-5-6;1-2-4(3-8)5(6)7/h1-5H;4,8H,2-3H2,1H3,(H,6,7)
InChIKeyBTWCJRJYCXKAKH-UHFFFAOYSA-N
MW246.76 g/mol
LogP3.37
Rot. Bonds3

About chlorobenzene;2-(sulfanylmethyl)butanoic acid

chlorobenzene;2-(sulfanylmethyl)butanoic acid (PubChem CID 175366985) has the molecular formula C11H15ClO2S and a molecular weight of 246.76 g/mol. Its IUPAC name is chlorobenzene;2-(sulfanylmethyl)butanoic acid.

Molecular Properties

Compound Namechlorobenzene;2-(sulfanylmethyl)butanoic acid
PubChem CID175366985
Molecular FormulaC11H15ClO2S
Molecular Weight246.76 g/mol
Exact Mass246.05
IUPAC Namechlorobenzene;2-(sulfanylmethyl)butanoic acid
SMILESCCC(CS)C(=O)O.Clc1ccccc1
InChIInChI=1S/C6H5Cl.C5H10O2S/c7-6-4-2-1-3-5-6;1-2-4(3-8)5(6)7/h1-5H;4,8H,2-3H2,1H3,(H,6,7)
InChIKeyBTWCJRJYCXKAKH-UHFFFAOYSA-N
XLogP3.37
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chlorobenzene;2-(sulfanylmethyl)butanoic acid?
The IUPAC name of chlorobenzene;2-(sulfanylmethyl)butanoic acid (CID 175366985) is chlorobenzene;2-(sulfanylmethyl)butanoic acid.
What is the SMILES notation for chlorobenzene;2-(sulfanylmethyl)butanoic acid?
The canonical SMILES for chlorobenzene;2-(sulfanylmethyl)butanoic acid is CCC(CS)C(=O)O.Clc1ccccc1.
What is the InChIKey of chlorobenzene;2-(sulfanylmethyl)butanoic acid?
The InChIKey is BTWCJRJYCXKAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl.C5H10O2S/c7-6-4-2-1-3-5-6;1-2-4(3-8)5(6)7/h1-5H;4,8H,2-3H2,1H3,(H,6,7).
What are the key properties of chlorobenzene;2-(sulfanylmethyl)butanoic acid?
chlorobenzene;2-(sulfanylmethyl)butanoic acid has a molecular weight of 246.76 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;2-(sulfanylmethyl)butanoic acid is sourced from PubChem (CID 175366985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).