3,3-dimethylbutan-2-yl 3-propylsulfanylbutanoate

C13H26O2S — CID 88944056

IUPAC3,3-dimethylbutan-2-yl 3-propylsulfanylbutanoate
SMILESCCCSC(C)CC(=O)OC(C)C(C)(C)C
InChIInChI=1S/C13H26O2S/c1-7-8-16-10(2)9-12(14)15-11(3)13(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeySWWDRBOYDHJCAI-UHFFFAOYSA-N
MW246.42 g/mol
LogP3.89
Rot. Bonds6

About 3,3-dimethylbutan-2-yl 3-propylsulfanylbutanoate

3,3-dimethylbutan-2-yl 3-propylsulfanylbutanoate (PubChem CID 88944056) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl 3-propylsulfanylbutanoate.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl 3-propylsulfanylbutanoate
PubChem CID88944056
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name3,3-dimethylbutan-2-yl 3-propylsulfanylbutanoate
SMILESCCCSC(C)CC(=O)OC(C)C(C)(C)C
InChIInChI=1S/C13H26O2S/c1-7-8-16-10(2)9-12(14)15-11(3)13(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeySWWDRBOYDHJCAI-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propyl 3-propylsulfanylbutanoate
CID 88902575
hex-3-enyl 3-propylsulfanylbutanoate
CID 54191495
N-(2,2-dimethylpropyl)-3-propylsulfanylbutanamide
CID 88943998
1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate
CID 91717917
bis(3,3-dimethylbutan-2-yl) pentanedioate
CID 87993219
2-propylsulfanyloctan-4-one
CID 88902639
[3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate
CID 19990209
methyl 3-nonylsulfanylbutanoate
CID 66115524
ethyl 3-octylsulfanylbutanoate
CID 101473802
4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate
CID 91702542
3-propylsulfanylbutanehydrazide
CID 63582677
5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate
CID 91706886

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl 3-propylsulfanylbutanoate?
The IUPAC name of 3,3-dimethylbutan-2-yl 3-propylsulfanylbutanoate (CID 88944056) is 3,3-dimethylbutan-2-yl 3-propylsulfanylbutanoate.
What is the SMILES notation for 3,3-dimethylbutan-2-yl 3-propylsulfanylbutanoate?
The canonical SMILES for 3,3-dimethylbutan-2-yl 3-propylsulfanylbutanoate is CCCSC(C)CC(=O)OC(C)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl 3-propylsulfanylbutanoate?
The InChIKey is SWWDRBOYDHJCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-7-8-16-10(2)9-12(14)15-11(3)13(4,5)6/h10-11H,7-9H2,1-6H3.
What are the key properties of 3,3-dimethylbutan-2-yl 3-propylsulfanylbutanoate?
3,3-dimethylbutan-2-yl 3-propylsulfanylbutanoate has a molecular weight of 246.42 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yl 3-propylsulfanylbutanoate is sourced from PubChem (CID 88944056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).