propyl 4-(trichloro-λ4-sulfanyl)butanoate

C7H13Cl3O2S — CID 134339192

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

About propyl 4-(trichloro-λ4-sulfanyl)butanoate

propyl 4-(trichloro-λ4-sulfanyl)butanoate (PubChem CID 134339192) has the molecular formula C7H13Cl3O2S and a molecular weight of 267.60 g/mol. Its IUPAC name is propyl 4-(trichloro-λ4-sulfanyl)butanoate.

Molecular Properties

Compound Namepropyl 4-(trichloro-λ4-sulfanyl)butanoate
PubChem CID134339192
Molecular FormulaC7H13Cl3O2S
Molecular Weight267.60 g/mol
Exact Mass265.97
IUPAC Namepropyl 4-(trichloro-λ4-sulfanyl)butanoate
SMILESCCCOC(=O)CCCS(Cl)(Cl)Cl
InChIInChI=1S/C7H13Cl3O2S/c1-2-5-12-7(11)4-3-6-13(8,9)10/h2-6H2,1H3
InChIKeyPITBKAIEUXINOO-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

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Related Compounds

3-(trichloro-λ4-sulfanyl)propyl butanoate
CID 134339197
bismuthane;propyl pentanoate
CID 174550006
propyl docosanoate
CID 3015299
dimethyl pentanedioate;dipropyl butanedioate
CID 174797581
1-O-propyl 10-O-tetradecyl decanedioate
CID 91736271
methane;propyl butanoate
CID 157187060
(trichloro-λ4-sulfanyl)methyl hexanoate
CID 134339194
ethane-1,2-diol;propyl octadecanoate
CID 87479973
propyl 3-hydroxypropanoate
CID 12778693
dipropyl 4,7-dioxodecanedioate
CID 174356334
propyl decanoate;undecanoic acid
CID 174913936
propyl 4-trimethoxysilylbutanoate
CID 174313237

Frequently Asked Questions

What is the IUPAC name of propyl 4-(trichloro-λ4-sulfanyl)butanoate?
The IUPAC name of propyl 4-(trichloro-λ4-sulfanyl)butanoate (CID 134339192) is propyl 4-(trichloro-λ4-sulfanyl)butanoate.
What is the SMILES notation for propyl 4-(trichloro-λ4-sulfanyl)butanoate?
The canonical SMILES for propyl 4-(trichloro-λ4-sulfanyl)butanoate is CCCOC(=O)CCCS(Cl)(Cl)Cl.
What is the InChIKey of propyl 4-(trichloro-λ4-sulfanyl)butanoate?
The InChIKey is PITBKAIEUXINOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl3O2S/c1-2-5-12-7(11)4-3-6-13(8,9)10/h2-6H2,1H3.
What are the key properties of propyl 4-(trichloro-λ4-sulfanyl)butanoate?
propyl 4-(trichloro-λ4-sulfanyl)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 propyl 4-(trichloro-λ4-sulfanyl)butanoate is sourced from PubChem (CID 134339192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).