tert-butyl 3-[(Z)-but-2-enyl]sulfanyl-3-methylbutanoate

C13H24O2S — CID 142239294

IUPACtert-butyl 3-[(Z)-but-2-enyl]sulfanyl-3-methylbutanoate
SMILESC/C=C\CSC(C)(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H24O2S/c1-7-8-9-16-13(5,6)10-11(14)15-12(2,3)4/h7-8H,9-10H2,1-6H3/b8-7-
InChIKeyHBWRLKKZUPDMDQ-FPLPWBNLSA-N
MW244.40 g/mol
LogP3.81
Rot. Bonds5

About tert-butyl 3-[(Z)-but-2-enyl]sulfanyl-3-methylbutanoate

tert-butyl 3-[(Z)-but-2-enyl]sulfanyl-3-methylbutanoate (PubChem CID 142239294) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is tert-butyl 3-[(Z)-but-2-enyl]sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 3-[(Z)-but-2-enyl]sulfanyl-3-methylbutanoate
PubChem CID142239294
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Nametert-butyl 3-[(Z)-but-2-enyl]sulfanyl-3-methylbutanoate
SMILESC/C=C\CSC(C)(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H24O2S/c1-7-8-9-16-13(5,6)10-11(14)15-12(2,3)4/h7-8H,9-10H2,1-6H3/b8-7-
InChIKeyHBWRLKKZUPDMDQ-FPLPWBNLSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.81
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

tert-butyl hex-4-enoate
CID 86102608
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
tert-butyl N-[(E)-but-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11777975
ditert-butyl pentanedioate
CID 3016405
tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170917699
[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] pent-3-enoate
CID 171736281
tert-butyl 3,3-dimethylhex-4-ynoate
CID 167634573
tert-butyl 5-bromo-3,3,5-trimethylhexanoate
CID 166705206
tert-butyl 3-(tert-butylamino)-3-methylbutanoate
CID 173368452
2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 91245565

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(Z)-but-2-enyl]sulfanyl-3-methylbutanoate?
The IUPAC name of tert-butyl 3-[(Z)-but-2-enyl]sulfanyl-3-methylbutanoate (CID 142239294) is tert-butyl 3-[(Z)-but-2-enyl]sulfanyl-3-methylbutanoate.
What is the SMILES notation for tert-butyl 3-[(Z)-but-2-enyl]sulfanyl-3-methylbutanoate?
The canonical SMILES for tert-butyl 3-[(Z)-but-2-enyl]sulfanyl-3-methylbutanoate is C/C=C\CSC(C)(C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(Z)-but-2-enyl]sulfanyl-3-methylbutanoate?
The InChIKey is HBWRLKKZUPDMDQ-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H24O2S/c1-7-8-9-16-13(5,6)10-11(14)15-12(2,3)4/h7-8H,9-10H2,1-6H3/b8-7-.
What are the key properties of tert-butyl 3-[(Z)-but-2-enyl]sulfanyl-3-methylbutanoate?
tert-butyl 3-[(Z)-but-2-enyl]sulfanyl-3-methylbutanoate has a molecular weight of 244.40 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(Z)-but-2-enyl]sulfanyl-3-methylbutanoate is sourced from PubChem (CID 142239294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).