tert-butyl 2-methyl-4-methylsulfanylbut-2-enoate

C10H18O2S — CID 123693427

IUPACtert-butyl 2-methyl-4-methylsulfanylbut-2-enoate
SMILESCSCC=C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18O2S/c1-8(6-7-13-5)9(11)12-10(2,3)4/h6H,7H2,1-5H3
InChIKeyVHRACOYZPBGMEK-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl 2-methyl-4-methylsulfanylbut-2-enoate

tert-butyl 2-methyl-4-methylsulfanylbut-2-enoate (PubChem CID 123693427) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-methylsulfanylbut-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-methylsulfanylbut-2-enoate
PubChem CID123693427
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Nametert-butyl 2-methyl-4-methylsulfanylbut-2-enoate
SMILESCSCC=C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18O2S/c1-8(6-7-13-5)9(11)12-10(2,3)4/h6H,7H2,1-5H3
InChIKeyVHRACOYZPBGMEK-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570
tert-butyl (E)-4-cyclohexyl-2-methylbut-2-enoate
CID 11053722
tert-butyl (2E,4E)-6-hydroxy-2,4-dimethylhexa-2,4-dienoate
CID 54752703
tert-butyl (E)-2-methyl-4-phenylbut-2-enoate
CID 10857330
methyl 4-(2-amino-2-methylpropyl)sulfanyl-2-methylbut-2-enoate
CID 77135433
tert-butyl 5-ethyl-2-methylnon-2-enoate
CID 57281876
methyl (E)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 14539281
tert-butyl 2-bromobut-2-enoate
CID 86092926
(2-methylpropan-2-yl)oxycarbonyl 2-methylbut-2-enoate
CID 175490230
ditert-butyl oxalate;hydrazine
CID 88669499
1-O-tert-butyl 2-O-chloro oxalate
CID 54089590
tert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate
CID 170757348

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-methylsulfanylbut-2-enoate?
The IUPAC name of tert-butyl 2-methyl-4-methylsulfanylbut-2-enoate (CID 123693427) is tert-butyl 2-methyl-4-methylsulfanylbut-2-enoate.
What is the SMILES notation for tert-butyl 2-methyl-4-methylsulfanylbut-2-enoate?
The canonical SMILES for tert-butyl 2-methyl-4-methylsulfanylbut-2-enoate is CSCC=C(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-4-methylsulfanylbut-2-enoate?
The InChIKey is VHRACOYZPBGMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-8(6-7-13-5)9(11)12-10(2,3)4/h6H,7H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-4-methylsulfanylbut-2-enoate?
tert-butyl 2-methyl-4-methylsulfanylbut-2-enoate has a molecular weight of 202.32 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-methylsulfanylbut-2-enoate is sourced from PubChem (CID 123693427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).