12-acetylsulfanyldodecyl 2-chloroacetate

C16H29ClO3S — CID 101437567

IUPAC12-acetylsulfanyldodecyl 2-chloroacetate
SMILESCC(=O)SCCCCCCCCCCCCOC(=O)CCl
InChIInChI=1S/C16H29ClO3S/c1-15(18)21-13-11-9-7-5-3-2-4-6-8-10-12-20-16(19)14-17/h2-14H2,1H3
InChIKeyYRQOWSBRHFWWSV-UHFFFAOYSA-N
MW336.93 g/mol
LogP4.95
Rot. Bonds14

About 12-acetylsulfanyldodecyl 2-chloroacetate

12-acetylsulfanyldodecyl 2-chloroacetate (PubChem CID 101437567) has the molecular formula C16H29ClO3S and a molecular weight of 336.93 g/mol. Its IUPAC name is 12-acetylsulfanyldodecyl 2-chloroacetate.

Molecular Properties

Compound Name12-acetylsulfanyldodecyl 2-chloroacetate
PubChem CID101437567
Molecular FormulaC16H29ClO3S
Molecular Weight336.93 g/mol
Exact Mass336.15
IUPAC Name12-acetylsulfanyldodecyl 2-chloroacetate
SMILESCC(=O)SCCCCCCCCCCCCOC(=O)CCl
InChIInChI=1S/C16H29ClO3S/c1-15(18)21-13-11-9-7-5-3-2-4-6-8-10-12-20-16(19)14-17/h2-14H2,1H3
InChIKeyYRQOWSBRHFWWSV-UHFFFAOYSA-N
XLogP4.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.93
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;dodecyl 2-chloroacetate;hydride
CID 175130022
methyl 9-(2-chloroacetyl)oxynonanoate
CID 161447309
4-(methylamino)butyl 2-chloroacetate
CID 161447305
ethyl 11-acetylsulfanylundecanoate
CID 122387380
methyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate
CID 59422683
S-heptadecyl ethanethioate
CID 540884
S-(12-chloro-12-oxododecyl) ethanethioate
CID 71416924
11-acetylsulfanylundecyl 4-methoxybenzoate
CID 56605061
4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate
CID 141375827
2-(2-methoxyethyldisulfanyl)ethyl 2-chloroacetate
CID 58493606
2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate
CID 59422685
5-[4,5-bis(5-acetylsulfanylpentyl)-2-(5-benzoyloxypentyl)phenyl]pentyl benzoate
CID 71740622

Frequently Asked Questions

What is the IUPAC name of 12-acetylsulfanyldodecyl 2-chloroacetate?
The IUPAC name of 12-acetylsulfanyldodecyl 2-chloroacetate (CID 101437567) is 12-acetylsulfanyldodecyl 2-chloroacetate.
What is the SMILES notation for 12-acetylsulfanyldodecyl 2-chloroacetate?
The canonical SMILES for 12-acetylsulfanyldodecyl 2-chloroacetate is CC(=O)SCCCCCCCCCCCCOC(=O)CCl.
What is the InChIKey of 12-acetylsulfanyldodecyl 2-chloroacetate?
The InChIKey is YRQOWSBRHFWWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29ClO3S/c1-15(18)21-13-11-9-7-5-3-2-4-6-8-10-12-20-16(19)14-17/h2-14H2,1H3.
What are the key properties of 12-acetylsulfanyldodecyl 2-chloroacetate?
12-acetylsulfanyldodecyl 2-chloroacetate has a molecular weight of 336.93 g/mol, XLogP of 4.95, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-acetylsulfanyldodecyl 2-chloroacetate is sourced from PubChem (CID 101437567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).