2-sulfanylpropan-2-yl butanoate

C7H14O2S — CID 142081562

IUPAC2-sulfanylpropan-2-yl butanoate
SMILESCCCC(=O)OC(C)(C)S
InChIInChI=1S/C7H14O2S/c1-4-5-6(8)9-7(2,3)10/h10H,4-5H2,1-3H3
InChIKeyNQIHPODHGRTGMF-UHFFFAOYSA-N
MW162.25 g/mol
LogP2.00
Rot. Bonds3

About 2-sulfanylpropan-2-yl butanoate

2-sulfanylpropan-2-yl butanoate (PubChem CID 142081562) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 2-sulfanylpropan-2-yl butanoate.

Molecular Properties

Compound Name2-sulfanylpropan-2-yl butanoate
PubChem CID142081562
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name2-sulfanylpropan-2-yl butanoate
SMILESCCCC(=O)OC(C)(C)S
InChIInChI=1S/C7H14O2S/c1-4-5-6(8)9-7(2,3)10/h10H,4-5H2,1-3H3
InChIKeyNQIHPODHGRTGMF-UHFFFAOYSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropyl 2-butanoyloxy-2-methylpropanoate
CID 163209297
4-butanoyloxy-3,4-dimethylpent-2-enoic acid
CID 54542572
[(2S)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] butanoate
CID 102395286
dibutanoyl butanedioate
CID 88643975
bis(3-methylpentan-3-yl) butanedioate
CID 141267008
CID 165124058
CID 165124058
3-ethyloctan-3-yl butanoate
CID 154020166
tert-butyl 6-oxotetradecanoate
CID 134901927
butanoyl 2,2,3,3-tetramethylbutanoate;butanoyl 2,2,3-trimethylbutanoate
CID 175379550
2-piperidin-1-ium-4-ylpropan-2-yl butanoate
CID 167316100
bis(3-methylhexan-3-yl) butanedioate
CID 22726145
tert-butyl octacosanoate
CID 174872722

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylpropan-2-yl butanoate?
The IUPAC name of 2-sulfanylpropan-2-yl butanoate (CID 142081562) is 2-sulfanylpropan-2-yl butanoate.
What is the SMILES notation for 2-sulfanylpropan-2-yl butanoate?
The canonical SMILES for 2-sulfanylpropan-2-yl butanoate is CCCC(=O)OC(C)(C)S.
What is the InChIKey of 2-sulfanylpropan-2-yl butanoate?
The InChIKey is NQIHPODHGRTGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-4-5-6(8)9-7(2,3)10/h10H,4-5H2,1-3H3.
What are the key properties of 2-sulfanylpropan-2-yl butanoate?
2-sulfanylpropan-2-yl butanoate has a molecular weight of 162.25 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylpropan-2-yl butanoate is sourced from PubChem (CID 142081562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).