6-bromohexyl 2-tetradecylsulfanylacetate

C22H43BrO2S — CID 177036222

IUPAC6-bromohexyl 2-tetradecylsulfanylacetate
SMILESCCCCCCCCCCCCCCSCC(=O)OCCCCCCBr
InChIInChI=1S/C22H43BrO2S/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-26-21-22(24)25-19-16-13-12-15-18-23/h2-21H2,1H3
InChIKeyXFRFLUCTXXYPEF-UHFFFAOYSA-N
MW451.56 g/mol
LogP7.92
Rot. Bonds21

About 6-bromohexyl 2-tetradecylsulfanylacetate

6-bromohexyl 2-tetradecylsulfanylacetate (PubChem CID 177036222) has the molecular formula C22H43BrO2S and a molecular weight of 451.56 g/mol. Its IUPAC name is 6-bromohexyl 2-tetradecylsulfanylacetate.

Molecular Properties

Compound Name6-bromohexyl 2-tetradecylsulfanylacetate
PubChem CID177036222
Molecular FormulaC22H43BrO2S
Molecular Weight451.56 g/mol
Exact Mass450.22
IUPAC Name6-bromohexyl 2-tetradecylsulfanylacetate
SMILESCCCCCCCCCCCCCCSCC(=O)OCCCCCCBr
InChIInChI=1S/C22H43BrO2S/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-26-21-22(24)25-19-16-13-12-15-18-23/h2-21H2,1H3
InChIKeyXFRFLUCTXXYPEF-UHFFFAOYSA-N
XLogP7.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate
CID 134207809
nonyl 7-bromoheptanoate
CID 167312747
4-O-(7-bromoheptyl) 1-O-pentyl butanedioate
CID 91701512
7-bromoheptyl dodecanoate
CID 167312758
9-bromononyl octanoate
CID 170743021
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid
CID 142736285
methyl 2-(9-bromononylsulfanyl)acetate
CID 118535145
6-bromohexyl undecyl carbonate
CID 163210907
tris[(2-hexadecylsulfanylacetyl)oxy]stannyl 2-hexadecylsulfanylacetate
CID 139725694
methyl 2-hexylsulfanylacetate
CID 12820437
tridecyl 3-bromopropanoate
CID 164886492

Frequently Asked Questions

What is the IUPAC name of 6-bromohexyl 2-tetradecylsulfanylacetate?
The IUPAC name of 6-bromohexyl 2-tetradecylsulfanylacetate (CID 177036222) is 6-bromohexyl 2-tetradecylsulfanylacetate.
What is the SMILES notation for 6-bromohexyl 2-tetradecylsulfanylacetate?
The canonical SMILES for 6-bromohexyl 2-tetradecylsulfanylacetate is CCCCCCCCCCCCCCSCC(=O)OCCCCCCBr.
What is the InChIKey of 6-bromohexyl 2-tetradecylsulfanylacetate?
The InChIKey is XFRFLUCTXXYPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43BrO2S/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-26-21-22(24)25-19-16-13-12-15-18-23/h2-21H2,1H3.
What are the key properties of 6-bromohexyl 2-tetradecylsulfanylacetate?
6-bromohexyl 2-tetradecylsulfanylacetate has a molecular weight of 451.56 g/mol, XLogP of 7.92, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexyl 2-tetradecylsulfanylacetate is sourced from PubChem (CID 177036222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).