methyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate

C10H19BrO2S2 — CID 124652860

IUPACmethyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate
SMILESCOC(=O)CCSCCSCC[C@@H](C)Br
InChIInChI=1S/C10H19BrO2S2/c1-9(11)3-5-14-7-8-15-6-4-10(12)13-2/h9H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyOBFHCGIOAIHFJO-SECBINFHSA-N
MW315.30 g/mol
LogP3.19
Rot. Bonds9

About methyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate

methyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate (PubChem CID 124652860) has the molecular formula C10H19BrO2S2 and a molecular weight of 315.30 g/mol. Its IUPAC name is methyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate
PubChem CID124652860
Molecular FormulaC10H19BrO2S2
Molecular Weight315.30 g/mol
Exact Mass314.00
IUPAC Namemethyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate
SMILESCOC(=O)CCSCCSCC[C@@H](C)Br
InChIInChI=1S/C10H19BrO2S2/c1-9(11)3-5-14-7-8-15-6-4-10(12)13-2/h9H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyOBFHCGIOAIHFJO-SECBINFHSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.19
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'}

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Related Compounds

methyl 3-[2-[(3S)-3-bromobutyl]sulfanylethylsulfanyl]propanoate
CID 124652859
methyl 3-[2-(3-bromobutylsulfanyl)ethylsulfanyl]propanoate
CID 76684886
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
(3-methoxy-3-oxopropyl)-trimethylphosphanium
CID 87216267
methyl 3-(3-hydroxydodecylsulfanyl)propanoate
CID 156806439
methyl 3-[2-(2-methylpentylamino)ethylsulfanyl]propanoate
CID 115907421
methyl 3-(3-hydrazinyl-3-oxopropyl)sulfanylpropanoate
CID 63580489
methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate
CID 130272723
methyl 3-(2-isocyanoethylsulfanyl)propanoate
CID 100961877
methyl 3-octadecylsulfanylpropanoate
CID 13036424
methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate
CID 102005460
methyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate
CID 90185854

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate?
The IUPAC name of methyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate (CID 124652860) is methyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate is COC(=O)CCSCCSCC[C@@H](C)Br.
What is the InChIKey of methyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate?
The InChIKey is OBFHCGIOAIHFJO-SECBINFHSA-N. The full InChI is InChI=1S/C10H19BrO2S2/c1-9(11)3-5-14-7-8-15-6-4-10(12)13-2/h9H,3-8H2,1-2H3/t9-/m1/s1.
What are the key properties of methyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate?
methyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate has a molecular weight of 315.30 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate is sourced from PubChem (CID 124652860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).