methyl (2S,3S)-4,5-dimethyl-2-(3-methylbut-3-enyl)-2,3-dihydrothiophene-3-carboxylate

C13H20O2S — CID 134996316

IUPACmethyl (2S,3S)-4,5-dimethyl-2-(3-methylbut-3-enyl)-2,3-dihydrothiophene-3-carboxylate
SMILESC=C(C)CC[C@@H]1SC(C)=C(C)[C@H]1C(=O)OC
InChIInChI=1S/C13H20O2S/c1-8(2)6-7-11-12(13(14)15-5)9(3)10(4)16-11/h11-12H,1,6-7H2,2-5H3/t11-,12+/m0/s1
InChIKeyGKAKTTHRMGEUBM-NWDGAFQWSA-N
MW240.37 g/mol
LogP3.54
Rot. Bonds4

About methyl (2S,3S)-4,5-dimethyl-2-(3-methylbut-3-enyl)-2,3-dihydrothiophene-3-carboxylate

methyl (2S,3S)-4,5-dimethyl-2-(3-methylbut-3-enyl)-2,3-dihydrothiophene-3-carboxylate (PubChem CID 134996316) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is methyl (2S,3S)-4,5-dimethyl-2-(3-methylbut-3-enyl)-2,3-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-4,5-dimethyl-2-(3-methylbut-3-enyl)-2,3-dihydrothiophene-3-carboxylate
PubChem CID134996316
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Namemethyl (2S,3S)-4,5-dimethyl-2-(3-methylbut-3-enyl)-2,3-dihydrothiophene-3-carboxylate
SMILESC=C(C)CC[C@@H]1SC(C)=C(C)[C@H]1C(=O)OC
InChIInChI=1S/C13H20O2S/c1-8(2)6-7-11-12(13(14)15-5)9(3)10(4)16-11/h11-12H,1,6-7H2,2-5H3/t11-,12+/m0/s1
InChIKeyGKAKTTHRMGEUBM-NWDGAFQWSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.54
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

methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate
CID 134932526
ethyl 3,6-dipentyl-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 18988220
methyl 2-methyl-6-(2H-thiopyran-4-yl)hexanoate
CID 22142352
methyl (2R)-2-methyl-6-(2H-thiopyran-4-yl)hexanoate
CID 22857860
methyl (2R)-2-methyl-6-(2H-thiopyran-6-yl)hexanoate
CID 22982783
Ethyl 3-cyclopentyl-2-(4-cyclopropylsulfanylcyclohexa-1,5-dien-1-yl)propanoate
CID 67765371
5,9-Dimethyl-2-(2-methylsulfanylethyl)dec-8-enoic acid
CID 88671918
Ethyl 2-(2-methyl-5-prop-1-en-2-ylthiolan-2-yl)acetate
CID 141469366
methyl 6-[5-[(E)-5-methylnon-1-enyl]-2-pentylcyclopenten-1-yl]sulfanylhexanoate
CID 141858406
methyl 6-[2-(3,3-dimethylbutyl)-5-[(E)-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
CID 141858416
methyl 6-[5-[(E)-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
CID 141858421
methyl 6-[2-methyl-5-[(E)-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
CID 141858426

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-4,5-dimethyl-2-(3-methylbut-3-enyl)-2,3-dihydrothiophene-3-carboxylate?
The IUPAC name of methyl (2S,3S)-4,5-dimethyl-2-(3-methylbut-3-enyl)-2,3-dihydrothiophene-3-carboxylate (CID 134996316) is methyl (2S,3S)-4,5-dimethyl-2-(3-methylbut-3-enyl)-2,3-dihydrothiophene-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-4,5-dimethyl-2-(3-methylbut-3-enyl)-2,3-dihydrothiophene-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-4,5-dimethyl-2-(3-methylbut-3-enyl)-2,3-dihydrothiophene-3-carboxylate is C=C(C)CC[C@@H]1SC(C)=C(C)[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3S)-4,5-dimethyl-2-(3-methylbut-3-enyl)-2,3-dihydrothiophene-3-carboxylate?
The InChIKey is GKAKTTHRMGEUBM-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H20O2S/c1-8(2)6-7-11-12(13(14)15-5)9(3)10(4)16-11/h11-12H,1,6-7H2,2-5H3/t11-,12+/m0/s1.
What are the key properties of methyl (2S,3S)-4,5-dimethyl-2-(3-methylbut-3-enyl)-2,3-dihydrothiophene-3-carboxylate?
methyl (2S,3S)-4,5-dimethyl-2-(3-methylbut-3-enyl)-2,3-dihydrothiophene-3-carboxylate has a molecular weight of 240.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-4,5-dimethyl-2-(3-methylbut-3-enyl)-2,3-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 134996316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).