2-hexylsulfanyldecanoyl chloride

C16H31ClOS — CID 19027841

IUPAC2-hexylsulfanyldecanoyl chloride
SMILESCCCCCCCCC(SCCCCCC)C(=O)Cl
InChIInChI=1S/C16H31ClOS/c1-3-5-7-9-10-11-13-15(16(17)18)19-14-12-8-6-4-2/h15H,3-14H2,1-2H3
InChIKeyUFWUNPMCSUJJSK-UHFFFAOYSA-N
MW306.94 g/mol
LogP6.18
Rot. Bonds14

About 2-hexylsulfanyldecanoyl chloride

2-hexylsulfanyldecanoyl chloride (PubChem CID 19027841) has the molecular formula C16H31ClOS and a molecular weight of 306.94 g/mol. Its IUPAC name is 2-hexylsulfanyldecanoyl chloride.

Molecular Properties

Compound Name2-hexylsulfanyldecanoyl chloride
PubChem CID19027841
Molecular FormulaC16H31ClOS
Molecular Weight306.94 g/mol
Exact Mass306.18
IUPAC Name2-hexylsulfanyldecanoyl chloride
SMILESCCCCCCCCC(SCCCCCC)C(=O)Cl
InChIInChI=1S/C16H31ClOS/c1-3-5-7-9-10-11-13-15(16(17)18)19-14-12-8-6-4-2/h15H,3-14H2,1-2H3
InChIKeyUFWUNPMCSUJJSK-UHFFFAOYSA-N
XLogP6.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.94
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-dodecylsulfanylhexanoic acid
CID 89266983
2-hexadecylsulfanylhexanoic acid
CID 58722589
2-dodecylsulfanylpentanamide
CID 89267031
2-hexylundecanoyl chloride
CID 143261788
2-undecylsulfanylbutanoic acid
CID 175534549
methyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87342235
2-methyldecanoyl chloride
CID 19022279
(2S)-2-methyloctadecanoyl chloride
CID 88703138
2-chlorooctadecanoyl chloride
CID 20512617
2-butyloctanoyl chloride
CID 22341435
propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate
CID 87340301
propyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87340214

Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfanyldecanoyl chloride?
The IUPAC name of 2-hexylsulfanyldecanoyl chloride (CID 19027841) is 2-hexylsulfanyldecanoyl chloride.
What is the SMILES notation for 2-hexylsulfanyldecanoyl chloride?
The canonical SMILES for 2-hexylsulfanyldecanoyl chloride is CCCCCCCCC(SCCCCCC)C(=O)Cl.
What is the InChIKey of 2-hexylsulfanyldecanoyl chloride?
The InChIKey is UFWUNPMCSUJJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31ClOS/c1-3-5-7-9-10-11-13-15(16(17)18)19-14-12-8-6-4-2/h15H,3-14H2,1-2H3.
What are the key properties of 2-hexylsulfanyldecanoyl chloride?
2-hexylsulfanyldecanoyl chloride has a molecular weight of 306.94 g/mol, XLogP of 6.18, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanyldecanoyl chloride is sourced from PubChem (CID 19027841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).