butan-2-ylsulfanyl propanoate

C7H14O2S — CID 57189829

IUPACbutan-2-ylsulfanyl propanoate
SMILESCCC(=O)OSC(C)CC
InChIInChI=1S/C7H14O2S/c1-4-6(3)10-9-7(8)5-2/h6H,4-5H2,1-3H3
InChIKeyMRGQZZPRDGMBCB-UHFFFAOYSA-N
MW162.25 g/mol
LogP2.39
Rot. Bonds4

About butan-2-ylsulfanyl propanoate

butan-2-ylsulfanyl propanoate (PubChem CID 57189829) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is butan-2-ylsulfanyl propanoate.

Molecular Properties

Compound Namebutan-2-ylsulfanyl propanoate
PubChem CID57189829
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Namebutan-2-ylsulfanyl propanoate
SMILESCCC(=O)OSC(C)CC
InChIInChI=1S/C7H14O2S/c1-4-6(3)10-9-7(8)5-2/h6H,4-5H2,1-3H3
InChIKeyMRGQZZPRDGMBCB-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl propanoate;sulfur dioxide
CID 159892772
3-propanoyloxybutan-2-yl propanoate
CID 14494224
chloromethylsulfanyl propanoate
CID 174530983
propanoyl (113C)propanoate
CID 91179573
(2-methyl-3-oxobutyl) propanoate
CID 87670763
[(2R)-1,1,1-trichloropropan-2-yl] propanoate
CID 6933249
(3-hydroxy-2-methylbutyl) propanoate
CID 54448518
propan-2-one;propan-2-yl propanoate
CID 161266557
(2-hydroxy-3-propanoyloxypropyl) 2-methylbutanoate
CID 91017157
tridec-1-en-4-ylsulfanyl propanoate
CID 173011429
2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate
CID 88783131
2,4-dimethylpentan-3-yl propanoate;methane
CID 167541618

Frequently Asked Questions

What is the IUPAC name of butan-2-ylsulfanyl propanoate?
The IUPAC name of butan-2-ylsulfanyl propanoate (CID 57189829) is butan-2-ylsulfanyl propanoate.
What is the SMILES notation for butan-2-ylsulfanyl propanoate?
The canonical SMILES for butan-2-ylsulfanyl propanoate is CCC(=O)OSC(C)CC.
What is the InChIKey of butan-2-ylsulfanyl propanoate?
The InChIKey is MRGQZZPRDGMBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-4-6(3)10-9-7(8)5-2/h6H,4-5H2,1-3H3.
What are the key properties of butan-2-ylsulfanyl propanoate?
butan-2-ylsulfanyl propanoate has a molecular weight of 162.25 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylsulfanyl propanoate is sourced from PubChem (CID 57189829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).