propan-2-yl 4-sulfanylbutanoate

C7H14O2S — CID 57187047

IUPACpropan-2-yl 4-sulfanylbutanoate
SMILESCC(C)OC(=O)CCCS
InChIInChI=1S/C7H14O2S/c1-6(2)9-7(8)4-3-5-10/h6,10H,3-5H2,1-2H3
InChIKeyICROLWMOWNDXNF-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.65
Rot. Bonds4

About propan-2-yl 4-sulfanylbutanoate

propan-2-yl 4-sulfanylbutanoate (PubChem CID 57187047) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is propan-2-yl 4-sulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-sulfanylbutanoate
PubChem CID57187047
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Namepropan-2-yl 4-sulfanylbutanoate
SMILESCC(C)OC(=O)CCCS
InChIInChI=1S/C7H14O2S/c1-6(2)9-7(8)4-3-5-10/h6,10H,3-5H2,1-2H3
InChIKeyICROLWMOWNDXNF-UHFFFAOYSA-N
XLogP1.65
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-chlorobutanoate
CID 527700
propan-2-yl undecanoate
CID 3016538
propan-2-yl 6-methylheptanoate
CID 23338189
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
propan-2-yl 5-chlorohexanoate
CID 23047200
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate
CID 162038797
dipropan-2-yl 4-methylnonadecanedioate
CID 87116934
dipropan-2-yl 4-methyloctadecanedioate
CID 87117331
propan-2-yl 4-[3-(dimethylamino)propylamino]butanoate
CID 176847229
bis((3-oxo-3-propan-2-yloxypropyl)tin(3+));trisulfide
CID 173205238
dipropan-2-yl 4-hydroxyheptanedioate
CID 14639378

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-sulfanylbutanoate?
The IUPAC name of propan-2-yl 4-sulfanylbutanoate (CID 57187047) is propan-2-yl 4-sulfanylbutanoate.
What is the SMILES notation for propan-2-yl 4-sulfanylbutanoate?
The canonical SMILES for propan-2-yl 4-sulfanylbutanoate is CC(C)OC(=O)CCCS.
What is the InChIKey of propan-2-yl 4-sulfanylbutanoate?
The InChIKey is ICROLWMOWNDXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-6(2)9-7(8)4-3-5-10/h6,10H,3-5H2,1-2H3.
What are the key properties of propan-2-yl 4-sulfanylbutanoate?
propan-2-yl 4-sulfanylbutanoate has a molecular weight of 162.25 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-sulfanylbutanoate is sourced from PubChem (CID 57187047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).