3-(trichloro-λ4-sulfanyl)propyl butanoate

C7H13Cl3O2S — CID 134339197

IUPAC3-(trichloro-λ4-sulfanyl)propyl butanoate
SMILESCCCC(=O)OCCCS(Cl)(Cl)Cl
InChIInChI=1S/C7H13Cl3O2S/c1-2-4-7(11)12-5-3-6-13(8,9)10/h2-6H2,1H3
InChIKeyBIPKZQJLEXITQZ-UHFFFAOYSA-N
MW267.60 g/mol
LogP3.99
Rot. Bonds6

About 3-(trichloro-λ4-sulfanyl)propyl butanoate

3-(trichloro-λ4-sulfanyl)propyl butanoate (PubChem CID 134339197) has the molecular formula C7H13Cl3O2S and a molecular weight of 267.60 g/mol. Its IUPAC name is 3-(trichloro-λ4-sulfanyl)propyl butanoate.

Molecular Properties

Compound Name3-(trichloro-λ4-sulfanyl)propyl butanoate
PubChem CID134339197
Molecular FormulaC7H13Cl3O2S
Molecular Weight267.60 g/mol
Exact Mass265.97
IUPAC Name3-(trichloro-λ4-sulfanyl)propyl butanoate
SMILESCCCC(=O)OCCCS(Cl)(Cl)Cl
InChIInChI=1S/C7H13Cl3O2S/c1-2-4-7(11)12-5-3-6-13(8,9)10/h2-6H2,1H3
InChIKeyBIPKZQJLEXITQZ-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.60
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-(trichloro-λ4-sulfanyl)butanoate
CID 134339192
pentyl butanoate
CID 10890
methane;propyl butanoate
CID 157187060
pentadecyl butanoate
CID 560582
CID 161369205
CID 161369205
2-butanoyloxyethyl butanoate;methane
CID 161018761
butanoyl 4-butanoyloxybutanoate
CID 88605153
butane;dodecyl butanoate
CID 91569021
3-silylpropyl butanoate
CID 154457340
6-aminohexyl butanoate
CID 15683407
propyl butanoate;tridecane-1,13-diol
CID 175114899
5-butanoyloxypentanoic acid
CID 54166172

Frequently Asked Questions

What is the IUPAC name of 3-(trichloro-λ4-sulfanyl)propyl butanoate?
The IUPAC name of 3-(trichloro-λ4-sulfanyl)propyl butanoate (CID 134339197) is 3-(trichloro-λ4-sulfanyl)propyl butanoate.
What is the SMILES notation for 3-(trichloro-λ4-sulfanyl)propyl butanoate?
The canonical SMILES for 3-(trichloro-λ4-sulfanyl)propyl butanoate is CCCC(=O)OCCCS(Cl)(Cl)Cl.
What is the InChIKey of 3-(trichloro-λ4-sulfanyl)propyl butanoate?
The InChIKey is BIPKZQJLEXITQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl3O2S/c1-2-4-7(11)12-5-3-6-13(8,9)10/h2-6H2,1H3.
What are the key properties of 3-(trichloro-λ4-sulfanyl)propyl butanoate?
3-(trichloro-λ4-sulfanyl)propyl butanoate has a molecular weight of 267.60 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trichloro-λ4-sulfanyl)propyl butanoate is sourced from PubChem (CID 134339197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).