methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate

C11H18O2S — CID 134932526

IUPACmethyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate
SMILESCOC(=O)[C@@H]1C(C)=C(C)SC1C(C)C
InChIInChI=1S/C11H18O2S/c1-6(2)10-9(11(12)13-5)7(3)8(4)14-10/h6,9-10H,1-5H3/t9-,10?/m1/s1
InChIKeyLSYLRVCBWVTTQD-YHMJZVADSA-N
MW214.33 g/mol
LogP2.84
Rot. Bonds2

About methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate

methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate (PubChem CID 134932526) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate
PubChem CID134932526
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Namemethyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate
SMILESCOC(=O)[C@@H]1C(C)=C(C)SC1C(C)C
InChIInChI=1S/C11H18O2S/c1-6(2)10-9(11(12)13-5)7(3)8(4)14-10/h6,9-10H,1-5H3/t9-,10?/m1/s1
InChIKeyLSYLRVCBWVTTQD-YHMJZVADSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-(2,4,5-trimethyl-3,6-dihydrothiopyran-2-yl)acetate
CID 24977815
methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate
CID 11010140
methyl 2-[(3R)-2,2,4,5-tetramethyl-3H-thiophen-3-yl]acetate
CID 134932527
methyl (2S,3S)-4,5-dimethyl-2-(3-methylbut-3-enyl)-2,3-dihydrothiophene-3-carboxylate
CID 134996316
8,9-Dimethyl-2-oxa-6-thiaspiro[4.5]dec-8-en-1-one
CID 10608028
Ethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate
CID 11160808
Ethyl 3,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate
CID 15082637
Methyl 2-(5-methyl-2,3-dihydrothiophen-4-yl)acetate
CID 123735135
methyl 2,2,4,5-tetramethyl-3H-thiophene-3-carboxylate
CID 163593749
Ethyl 3,4-dimethyl-6-propan-2-yl-2,5-dihydrothiopyran-6-carboxylate
CID 10538145
ethyl (1S,2S)-3,4-dimethyl-2-methylsulfanyl-1-propan-2-ylcyclopent-3-ene-1-carboxylate
CID 10634851
ethyl (1S,2S)-3,4-dimethyl-1,2-bis(methylsulfanyl)cyclopent-3-ene-1-carboxylate
CID 10706493

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate?
The IUPAC name of methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate (CID 134932526) is methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate.
What is the SMILES notation for methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate?
The canonical SMILES for methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate is COC(=O)[C@@H]1C(C)=C(C)SC1C(C)C.
What is the InChIKey of methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate?
The InChIKey is LSYLRVCBWVTTQD-YHMJZVADSA-N. The full InChI is InChI=1S/C11H18O2S/c1-6(2)10-9(11(12)13-5)7(3)8(4)14-10/h6,9-10H,1-5H3/t9-,10?/m1/s1.
What are the key properties of methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate?
methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate has a molecular weight of 214.33 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 134932526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).