dimethyl 2-[(Z,2S)-3-[(S)-(4-methylphenyl)sulfinyl]pent-3-en-2-yl]propanedioate

C17H22O5S — CID 11046026

IUPACdimethyl 2-[(Z,2S)-3-[(S)-(4-methylphenyl)sulfinyl]pent-3-en-2-yl]propanedioate
SMILESC/C=C(/[C@@H](C)C(C(=O)OC)C(=O)OC)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C17H22O5S/c1-6-14(23(20)13-9-7-11(2)8-10-13)12(3)15(16(18)21-4)17(19)22-5/h6-10,12,15H,1-5H3/b14-6-/t12-,23+/m1/s1
InChIKeyUUOFYAWBQUHXPO-ZWORWPAQSA-N
MW338.43 g/mol
LogP2.60
Rot. Bonds6

About dimethyl 2-[(Z,2S)-3-[(S)-(4-methylphenyl)sulfinyl]pent-3-en-2-yl]propanedioate

dimethyl 2-[(Z,2S)-3-[(S)-(4-methylphenyl)sulfinyl]pent-3-en-2-yl]propanedioate (PubChem CID 11046026) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is dimethyl 2-[(Z,2S)-3-[(S)-(4-methylphenyl)sulfinyl]pent-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z,2S)-3-[(S)-(4-methylphenyl)sulfinyl]pent-3-en-2-yl]propanedioate
PubChem CID11046026
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Namedimethyl 2-[(Z,2S)-3-[(S)-(4-methylphenyl)sulfinyl]pent-3-en-2-yl]propanedioate
SMILESC/C=C(/[C@@H](C)C(C(=O)OC)C(=O)OC)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C17H22O5S/c1-6-14(23(20)13-9-7-11(2)8-10-13)12(3)15(16(18)21-4)17(19)22-5/h6-10,12,15H,1-5H3/b14-6-/t12-,23+/m1/s1
InChIKeyUUOFYAWBQUHXPO-ZWORWPAQSA-N
XLogP2.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
CID 141073428
methyl (E,2S)-2-methyl-2-[(S)-(4-methylphenyl)sulfinyl]hex-4-enoate
CID 11369510
(E,3S)-4-methyl-2-(4-methylphenyl)sulfinyl-1-trimethylsilylpent-1-en-3-ol
CID 23245902
1-[(Z)-4,4-dimethoxybut-2-en-2-yl]sulfinyl-4-methylbenzene
CID 23259855
methyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate
CID 10092393
dimethyl 2-[(S)-dimethoxyphosphoryl-(4-methylphenyl)methyl]propanedioate
CID 101159725
(2E,4S,5E)-5-(4-methylphenyl)sulfinylocta-2,5,7-trien-4-ol
CID 177427173
ethyl (E)-3-(4-methylphenyl)sulfinylbut-2-enoate
CID 101158711
methyl (2S)-2-(4-methylanilino)propanoate
CID 6940435
methyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate
CID 10545140
1-methyl-4-[(R)-[(Z,2S)-2-phenylhex-3-en-3-yl]sulfinyl]benzene
CID 10780444
1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene
CID 14815272

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z,2S)-3-[(S)-(4-methylphenyl)sulfinyl]pent-3-en-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(Z,2S)-3-[(S)-(4-methylphenyl)sulfinyl]pent-3-en-2-yl]propanedioate (CID 11046026) is dimethyl 2-[(Z,2S)-3-[(S)-(4-methylphenyl)sulfinyl]pent-3-en-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(Z,2S)-3-[(S)-(4-methylphenyl)sulfinyl]pent-3-en-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(Z,2S)-3-[(S)-(4-methylphenyl)sulfinyl]pent-3-en-2-yl]propanedioate is C/C=C(/[C@@H](C)C(C(=O)OC)C(=O)OC)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 2-[(Z,2S)-3-[(S)-(4-methylphenyl)sulfinyl]pent-3-en-2-yl]propanedioate?
The InChIKey is UUOFYAWBQUHXPO-ZWORWPAQSA-N. The full InChI is InChI=1S/C17H22O5S/c1-6-14(23(20)13-9-7-11(2)8-10-13)12(3)15(16(18)21-4)17(19)22-5/h6-10,12,15H,1-5H3/b14-6-/t12-,23+/m1/s1.
What are the key properties of dimethyl 2-[(Z,2S)-3-[(S)-(4-methylphenyl)sulfinyl]pent-3-en-2-yl]propanedioate?
dimethyl 2-[(Z,2S)-3-[(S)-(4-methylphenyl)sulfinyl]pent-3-en-2-yl]propanedioate has a molecular weight of 338.43 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z,2S)-3-[(S)-(4-methylphenyl)sulfinyl]pent-3-en-2-yl]propanedioate is sourced from PubChem (CID 11046026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).