2,4-dimethylpentan-3-yl (2S)-4-methyl-2-phenylsulfanylpent-4-enoate

C19H28O2S — CID 101136669

IUPAC2,4-dimethylpentan-3-yl (2S)-4-methyl-2-phenylsulfanylpent-4-enoate
SMILESC=C(C)C[C@H](Sc1ccccc1)C(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C19H28O2S/c1-13(2)12-17(22-16-10-8-7-9-11-16)19(20)21-18(14(3)4)15(5)6/h7-11,14-15,17-18H,1,12H2,2-6H3/t17-/m0/s1
InChIKeyGXHMMBDMLHTOQR-KRWDZBQOSA-N
MW320.50 g/mol
LogP5.34
Rot. Bonds8

About 2,4-dimethylpentan-3-yl (2S)-4-methyl-2-phenylsulfanylpent-4-enoate

2,4-dimethylpentan-3-yl (2S)-4-methyl-2-phenylsulfanylpent-4-enoate (PubChem CID 101136669) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl (2S)-4-methyl-2-phenylsulfanylpent-4-enoate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl (2S)-4-methyl-2-phenylsulfanylpent-4-enoate
PubChem CID101136669
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name2,4-dimethylpentan-3-yl (2S)-4-methyl-2-phenylsulfanylpent-4-enoate
SMILESC=C(C)C[C@H](Sc1ccccc1)C(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C19H28O2S/c1-13(2)12-17(22-16-10-8-7-9-11-16)19(20)21-18(14(3)4)15(5)6/h7-11,14-15,17-18H,1,12H2,2-6H3/t17-/m0/s1
InChIKeyGXHMMBDMLHTOQR-KRWDZBQOSA-N
XLogP5.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-4-[bis(prop-2-enyl)amino]-4-oxo-2-phenylsulfanylbutanoate
CID 101262823
2-phenylsulfanylpropyl acetate
CID 15563434
2-methylidene-3-phenylsulfanylpentanoic acid
CID 175127890
(2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate
CID 59781925
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
3-phenylsulfanylhexan-2-one
CID 11117277
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
2-methylprop-2-enyl 2,2-diphenylacetate
CID 135086240
dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate
CID 23276005
methyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate
CID 100933052
methyl 3-phenylsulfanylbutanoate
CID 10750953
ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl (2S)-4-methyl-2-phenylsulfanylpent-4-enoate?
The IUPAC name of 2,4-dimethylpentan-3-yl (2S)-4-methyl-2-phenylsulfanylpent-4-enoate (CID 101136669) is 2,4-dimethylpentan-3-yl (2S)-4-methyl-2-phenylsulfanylpent-4-enoate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl (2S)-4-methyl-2-phenylsulfanylpent-4-enoate?
The canonical SMILES for 2,4-dimethylpentan-3-yl (2S)-4-methyl-2-phenylsulfanylpent-4-enoate is C=C(C)C[C@H](Sc1ccccc1)C(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl (2S)-4-methyl-2-phenylsulfanylpent-4-enoate?
The InChIKey is GXHMMBDMLHTOQR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28O2S/c1-13(2)12-17(22-16-10-8-7-9-11-16)19(20)21-18(14(3)4)15(5)6/h7-11,14-15,17-18H,1,12H2,2-6H3/t17-/m0/s1.
What are the key properties of 2,4-dimethylpentan-3-yl (2S)-4-methyl-2-phenylsulfanylpent-4-enoate?
2,4-dimethylpentan-3-yl (2S)-4-methyl-2-phenylsulfanylpent-4-enoate has a molecular weight of 320.50 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl (2S)-4-methyl-2-phenylsulfanylpent-4-enoate is sourced from PubChem (CID 101136669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).