methyl 2-methylpropylsulfanylformate

C6H12O2S — CID 178163148

IUPACmethyl 2-methylpropylsulfanylformate
SMILESCOC(=O)SCC(C)C
InChIInChI=1S/C6H12O2S/c1-5(2)4-9-6(7)8-3/h5H,4H2,1-3H3
InChIKeyFKFOYECDSFWWLV-UHFFFAOYSA-N
MW148.23 g/mol
LogP2.14
Rot. Bonds2

About methyl 2-methylpropylsulfanylformate

methyl 2-methylpropylsulfanylformate (PubChem CID 178163148) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is methyl 2-methylpropylsulfanylformate.

Molecular Properties

Compound Namemethyl 2-methylpropylsulfanylformate
PubChem CID178163148
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Namemethyl 2-methylpropylsulfanylformate
SMILESCOC(=O)SCC(C)C
InChIInChI=1S/C6H12O2S/c1-5(2)4-9-6(7)8-3/h5H,4H2,1-3H3
InChIKeyFKFOYECDSFWWLV-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-methylpropylsulfanylmethanethioate
CID 23716794
methyl butylsulfanylformate
CID 18471928
2-methylpropyl 2-hydroxy-4-(2-methylpropylsulfanyl)-4-oxobutanoate
CID 21149509
2-methylpropyl N-(methylcarbamoyloxy)propanimidothioate
CID 173461736
propan-2-yl ethylsulfanylformate
CID 130241009
ethyl 2-methoxycarbonylsulfanylpropanoate
CID 122588539
methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 64710020
methyl 4-(2-methylpropylsulfanyl)-3-oxo-2-propan-2-ylbutanoate
CID 65137180
2-methylpropyl N-aminocarbamodithioate
CID 55280604
[(2R)-3-[[(2R)-2-azaniumyl-3-methoxy-3-oxopropyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]azanium dichloride
CID 11089122
methyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-aminopropanoate
CID 142436138
methanol;methyl acetate;2-methylpropan-1-ol
CID 87865598

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylpropylsulfanylformate?
The IUPAC name of methyl 2-methylpropylsulfanylformate (CID 178163148) is methyl 2-methylpropylsulfanylformate.
What is the SMILES notation for methyl 2-methylpropylsulfanylformate?
The canonical SMILES for methyl 2-methylpropylsulfanylformate is COC(=O)SCC(C)C.
What is the InChIKey of methyl 2-methylpropylsulfanylformate?
The InChIKey is FKFOYECDSFWWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-5(2)4-9-6(7)8-3/h5H,4H2,1-3H3.
What are the key properties of methyl 2-methylpropylsulfanylformate?
methyl 2-methylpropylsulfanylformate has a molecular weight of 148.23 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylpropylsulfanylformate is sourced from PubChem (CID 178163148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).