methyl butylsulfanylformate

C6H12O2S — CID 18471928

IUPACmethyl butylsulfanylformate
SMILESCCCCSC(=O)OC
InChIInChI=1S/C6H12O2S/c1-3-4-5-9-6(7)8-2/h3-5H2,1-2H3
InChIKeyZPKHQUZGGFRSMT-UHFFFAOYSA-N
MW148.23 g/mol
LogP2.29
Rot. Bonds3

About methyl butylsulfanylformate

methyl butylsulfanylformate (PubChem CID 18471928) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is methyl butylsulfanylformate.

Molecular Properties

Compound Namemethyl butylsulfanylformate
PubChem CID18471928
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Namemethyl butylsulfanylformate
SMILESCCCCSC(=O)OC
InChIInChI=1S/C6H12O2S/c1-3-4-5-9-6(7)8-2/h3-5H2,1-2H3
InChIKeyZPKHQUZGGFRSMT-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butylsulfanyl(propylsulfanyl)methanone
CID 101135926
methyl (hexyldisulfanyl)formate
CID 88806966
CID 164686019
CID 164686019
S-butyl 2,2-dimethylpropanethioate
CID 12634487
S-butyl nonanethioate
CID 10421399
methyl 4-butylsulfanyl-3-oxobutanoate
CID 14002636
S-(3-trimethoxysilylpropyl) butanethioate
CID 86045035
methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 13-butylsulfanyltridecanoate
CID 91736181
2,3-bis(butylsulfanyl)buta-1,3-diene
CID 87361196
S-heptadecyl ethanethioate
CID 540884
undecylsulfanylformic acid
CID 140960974

Frequently Asked Questions

What is the IUPAC name of methyl butylsulfanylformate?
The IUPAC name of methyl butylsulfanylformate (CID 18471928) is methyl butylsulfanylformate.
What is the SMILES notation for methyl butylsulfanylformate?
The canonical SMILES for methyl butylsulfanylformate is CCCCSC(=O)OC.
What is the InChIKey of methyl butylsulfanylformate?
The InChIKey is ZPKHQUZGGFRSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-3-4-5-9-6(7)8-2/h3-5H2,1-2H3.
What are the key properties of methyl butylsulfanylformate?
methyl butylsulfanylformate has a molecular weight of 148.23 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl butylsulfanylformate is sourced from PubChem (CID 18471928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).