3-methylsulfanylpropyl carbonochloridate

C5H9ClO2S — CID 131162279

IUPAC3-methylsulfanylpropyl carbonochloridate
SMILESCSCCCOC(=O)Cl
InChIInChI=1S/C5H9ClO2S/c1-9-4-2-3-8-5(6)7/h2-4H2,1H3
InChIKeyLNNQZILFEGZMEB-UHFFFAOYSA-N
MW168.64 g/mol
LogP2.11
Rot. Bonds4

About 3-methylsulfanylpropyl carbonochloridate

3-methylsulfanylpropyl carbonochloridate (PubChem CID 131162279) has the molecular formula C5H9ClO2S and a molecular weight of 168.64 g/mol. Its IUPAC name is 3-methylsulfanylpropyl carbonochloridate.

Molecular Properties

Compound Name3-methylsulfanylpropyl carbonochloridate
PubChem CID131162279
Molecular FormulaC5H9ClO2S
Molecular Weight168.64 g/mol
Exact Mass168.00
IUPAC Name3-methylsulfanylpropyl carbonochloridate
SMILESCSCCCOC(=O)Cl
InChIInChI=1S/C5H9ClO2S/c1-9-4-2-3-8-5(6)7/h2-4H2,1H3
InChIKeyLNNQZILFEGZMEB-UHFFFAOYSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.64
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-methylsulfanylpropyl 2,3-dichloropropanoate
CID 139638258
nonadecyl carbonochloridate
CID 20513602
henicosyl carbonochloridate
CID 14150828
3-butoxypropyl carbonochloridate
CID 139806426
hexyl 4-methylsulfanylbutanoate
CID 122657445
[4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate
CID 58175814
4-(dihydroxyamino)oxybutyl carbonochloridate
CID 89030759
3-thiocyanatopropyl acetate
CID 10820856
2-fluoroethyl carbonochloridate
CID 10017
octadecyl 3-methylsulfanylpropanoate
CID 22981932
octyl 3-methylsulfanylpropanoate
CID 22981933
[(E)-4-carbonochloridoyloxybut-2-enyl] carbonochloridate
CID 18913356

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropyl carbonochloridate?
The IUPAC name of 3-methylsulfanylpropyl carbonochloridate (CID 131162279) is 3-methylsulfanylpropyl carbonochloridate.
What is the SMILES notation for 3-methylsulfanylpropyl carbonochloridate?
The canonical SMILES for 3-methylsulfanylpropyl carbonochloridate is CSCCCOC(=O)Cl.
What is the InChIKey of 3-methylsulfanylpropyl carbonochloridate?
The InChIKey is LNNQZILFEGZMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2S/c1-9-4-2-3-8-5(6)7/h2-4H2,1H3.
What are the key properties of 3-methylsulfanylpropyl carbonochloridate?
3-methylsulfanylpropyl carbonochloridate has a molecular weight of 168.64 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropyl carbonochloridate is sourced from PubChem (CID 131162279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).