propan-2-yl ethylsulfanylformate

C6H12O2S — CID 130241009

IUPACpropan-2-yl ethylsulfanylformate
SMILESCCSC(=O)OC(C)C
InChIInChI=1S/C6H12O2S/c1-4-9-6(7)8-5(2)3/h5H,4H2,1-3H3
InChIKeyBYMBBRUJLZRLFV-UHFFFAOYSA-N
MW148.23 g/mol
LogP2.28
Rot. Bonds2

About propan-2-yl ethylsulfanylformate

propan-2-yl ethylsulfanylformate (PubChem CID 130241009) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is propan-2-yl ethylsulfanylformate.

Molecular Properties

Compound Namepropan-2-yl ethylsulfanylformate
PubChem CID130241009
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Namepropan-2-yl ethylsulfanylformate
SMILESCCSC(=O)OC(C)C
InChIInChI=1S/C6H12O2S/c1-4-9-6(7)8-5(2)3/h5H,4H2,1-3H3
InChIKeyBYMBBRUJLZRLFV-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
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

[(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate
CID 124673928
1-chlorobutyl ethylsulfanylformate
CID 86034908
propan-2-yl 2-ethylsulfanylcarbonyloxy-2-(2-oxopropylcarbamoyloxy)acetate
CID 139978094
propane;propan-2-yl acetate
CID 23325886
propan-2-yl acetate;hydrochloride
CID 87336432
propan-2-yl 5-methyl-2-oxohexanoate
CID 18370667
propan-2-yl 4-[(Z)-C-ethylsulfanylcarbonohydrazonoyl]piperazine-1-carboxylate
CID 154982276
propan-2-one;propan-2-yl propanoate
CID 161266557
CID 50923065
CID 50923065
propan-2-yl undecanoate
CID 3016538
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
methyl 2-methylpropylsulfanylformate
CID 178163148

Frequently Asked Questions

What is the IUPAC name of propan-2-yl ethylsulfanylformate?
The IUPAC name of propan-2-yl ethylsulfanylformate (CID 130241009) is propan-2-yl ethylsulfanylformate.
What is the SMILES notation for propan-2-yl ethylsulfanylformate?
The canonical SMILES for propan-2-yl ethylsulfanylformate is CCSC(=O)OC(C)C.
What is the InChIKey of propan-2-yl ethylsulfanylformate?
The InChIKey is BYMBBRUJLZRLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-4-9-6(7)8-5(2)3/h5H,4H2,1-3H3.
What are the key properties of propan-2-yl ethylsulfanylformate?
propan-2-yl ethylsulfanylformate has a molecular weight of 148.23 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl ethylsulfanylformate is sourced from PubChem (CID 130241009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).