methylsulfanylmethyl butanoate

C6H12O2S — CID 3018539

IUPACmethylsulfanylmethyl butanoate
SMILESCCCC(=O)OCSC
InChIInChI=1S/C6H12O2S/c1-3-4-6(7)8-5-9-2/h3-5H2,1-2H3
InChIKeyPGAUNUCMBMQPFT-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.65
Rot. Bonds4

About methylsulfanylmethyl butanoate

methylsulfanylmethyl butanoate (PubChem CID 3018539) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is methylsulfanylmethyl butanoate.

Molecular Properties

Compound Namemethylsulfanylmethyl butanoate
PubChem CID3018539
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Namemethylsulfanylmethyl butanoate
SMILESCCCC(=O)OCSC
InChIInChI=1S/C6H12O2S/c1-3-4-6(7)8-5-9-2/h3-5H2,1-2H3
InChIKeyPGAUNUCMBMQPFT-UHFFFAOYSA-N
XLogP1.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethyl butanoate?
The IUPAC name of methylsulfanylmethyl butanoate (CID 3018539) is methylsulfanylmethyl butanoate.
What is the SMILES notation for methylsulfanylmethyl butanoate?
The canonical SMILES for methylsulfanylmethyl butanoate is CCCC(=O)OCSC.
What is the InChIKey of methylsulfanylmethyl butanoate?
The InChIKey is PGAUNUCMBMQPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-3-4-6(7)8-5-9-2/h3-5H2,1-2H3.
What are the key properties of methylsulfanylmethyl butanoate?
methylsulfanylmethyl butanoate has a molecular weight of 148.23 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethyl butanoate is sourced from PubChem (CID 3018539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).