(trichloro-λ4-sulfanyl)methyl hexanoate

C7H13Cl3O2S — CID 134339194

IUPAC(trichloro-λ4-sulfanyl)methyl hexanoate
SMILESCCCCCC(=O)OCS(Cl)(Cl)Cl
InChIInChI=1S/C7H13Cl3O2S/c1-2-3-4-5-7(11)12-6-13(8,9)10/h2-6H2,1H3
InChIKeyOQWYPNJXYCJAQD-UHFFFAOYSA-N
MW267.60 g/mol
LogP4.33
Rot. Bonds6

About (trichloro-λ4-sulfanyl)methyl hexanoate

(trichloro-λ4-sulfanyl)methyl hexanoate (PubChem CID 134339194) has the molecular formula C7H13Cl3O2S and a molecular weight of 267.60 g/mol. Its IUPAC name is (trichloro-λ4-sulfanyl)methyl hexanoate.

Molecular Properties

Compound Name(trichloro-λ4-sulfanyl)methyl hexanoate
PubChem CID134339194
Molecular FormulaC7H13Cl3O2S
Molecular Weight267.60 g/mol
Exact Mass265.97
IUPAC Name(trichloro-λ4-sulfanyl)methyl hexanoate
SMILESCCCCCC(=O)OCS(Cl)(Cl)Cl
InChIInChI=1S/C7H13Cl3O2S/c1-2-3-4-5-7(11)12-6-13(8,9)10/h2-6H2,1H3
InChIKeyOQWYPNJXYCJAQD-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
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

chloromethyl hexadecanoate
CID 13014287
ethyl hexanoate;nickel(2+)
CID 162067155
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl hexanoate;mercury
CID 174624991
ethyl hexanoate;tungsten
CID 175314088
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl hexanoate;titanium
CID 87406037
ethyl hexanoate;gallane
CID 174708288
2-henicosanoyloxyethyl henicosanoate
CID 54483902
ethyl undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of (trichloro-λ4-sulfanyl)methyl hexanoate?
The IUPAC name of (trichloro-λ4-sulfanyl)methyl hexanoate (CID 134339194) is (trichloro-λ4-sulfanyl)methyl hexanoate.
What is the SMILES notation for (trichloro-λ4-sulfanyl)methyl hexanoate?
The canonical SMILES for (trichloro-λ4-sulfanyl)methyl hexanoate is CCCCCC(=O)OCS(Cl)(Cl)Cl.
What is the InChIKey of (trichloro-λ4-sulfanyl)methyl hexanoate?
The InChIKey is OQWYPNJXYCJAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl3O2S/c1-2-3-4-5-7(11)12-6-13(8,9)10/h2-6H2,1H3.
What are the key properties of (trichloro-λ4-sulfanyl)methyl hexanoate?
(trichloro-λ4-sulfanyl)methyl hexanoate has a molecular weight of 267.60 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (trichloro-λ4-sulfanyl)methyl hexanoate is sourced from PubChem (CID 134339194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).