5-chloro-4-methoxy-6-pentylsulfanyldecane

C16H33ClOS — CID 53476481

IUPAC5-chloro-4-methoxy-6-pentylsulfanyldecane
SMILESCCCCCSC(CCCC)C(Cl)C(CCC)OC
InChIInChI=1S/C16H33ClOS/c1-5-8-10-13-19-15(12-9-6-2)16(17)14(18-4)11-7-3/h14-16H,5-13H2,1-4H3
InChIKeyXJEFJJOFNJEYDS-UHFFFAOYSA-N
MW308.96 g/mol
LogP5.89
Rot. Bonds13

About 5-chloro-4-methoxy-6-pentylsulfanyldecane

5-chloro-4-methoxy-6-pentylsulfanyldecane (PubChem CID 53476481) has the molecular formula C16H33ClOS and a molecular weight of 308.96 g/mol. Its IUPAC name is 5-chloro-4-methoxy-6-pentylsulfanyldecane.

Molecular Properties

Compound Name5-chloro-4-methoxy-6-pentylsulfanyldecane
PubChem CID53476481
Molecular FormulaC16H33ClOS
Molecular Weight308.96 g/mol
Exact Mass308.19
IUPAC Name5-chloro-4-methoxy-6-pentylsulfanyldecane
SMILESCCCCCSC(CCCC)C(Cl)C(CCC)OC
InChIInChI=1S/C16H33ClOS/c1-5-8-10-13-19-15(12-9-6-2)16(17)14(18-4)11-7-3/h14-16H,5-13H2,1-4H3
InChIKeyXJEFJJOFNJEYDS-UHFFFAOYSA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.96
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-2-(5-chloro-7-methoxynonan-2-yl)sulfanyl-7-methoxynonane
CID 140207248
5-Chloro-1-(5-chloro-7-methoxydecyl)sulfanyl-7-methoxydecane
CID 140207249
4-Chloro-2-(4-chloro-6-methoxyheptan-2-yl)sulfanyl-6-methoxyheptane
CID 140207254
4-Chloro-6-(5-chloro-7-methoxyoctan-3-yl)sulfanyl-2-methoxyoctane
CID 140207256
4-Chloro-1-(4-chloro-6-methoxyoctyl)sulfanyl-6-methoxyoctane
CID 140207258
3-Chloro-4-(3-chloro-1-methoxyheptan-4-yl)sulfanyl-1-methoxyheptane
CID 140207259
2-Chloro-1-[2-(2-hexylthioethoxy)ethoxy]-1-methylheptane
CID 3300318
1-(Chloromethyl)-1-(2-hexylthioethoxy)pentane
CID 3576590
(2S,3R)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane
CID 40535151
(2S,3S)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane
CID 40535152
(2R,3R)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane
CID 40535153
(2R,3S)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane
CID 40535154

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methoxy-6-pentylsulfanyldecane?
The IUPAC name of 5-chloro-4-methoxy-6-pentylsulfanyldecane (CID 53476481) is 5-chloro-4-methoxy-6-pentylsulfanyldecane.
What is the SMILES notation for 5-chloro-4-methoxy-6-pentylsulfanyldecane?
The canonical SMILES for 5-chloro-4-methoxy-6-pentylsulfanyldecane is CCCCCSC(CCCC)C(Cl)C(CCC)OC.
What is the InChIKey of 5-chloro-4-methoxy-6-pentylsulfanyldecane?
The InChIKey is XJEFJJOFNJEYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33ClOS/c1-5-8-10-13-19-15(12-9-6-2)16(17)14(18-4)11-7-3/h14-16H,5-13H2,1-4H3.
What are the key properties of 5-chloro-4-methoxy-6-pentylsulfanyldecane?
5-chloro-4-methoxy-6-pentylsulfanyldecane has a molecular weight of 308.96 g/mol, XLogP of 5.89, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methoxy-6-pentylsulfanyldecane is sourced from PubChem (CID 53476481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).