S-tert-butyl 6-methylhept-5-enethioate

C12H22OS — CID 86189138

IUPACS-tert-butyl 6-methylhept-5-enethioate
SMILESCC(C)=CCCCC(=O)SC(C)(C)C
InChIInChI=1S/C12H22OS/c1-10(2)8-6-7-9-11(13)14-12(3,4)5/h8H,6-7,9H2,1-5H3
InChIKeyADOOYODFRBYKOS-UHFFFAOYSA-N
MW214.37 g/mol
LogP4.18
Rot. Bonds4

About S-tert-butyl 6-methylhept-5-enethioate

S-tert-butyl 6-methylhept-5-enethioate (PubChem CID 86189138) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is S-tert-butyl 6-methylhept-5-enethioate.

Molecular Properties

Compound NameS-tert-butyl 6-methylhept-5-enethioate
PubChem CID86189138
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC NameS-tert-butyl 6-methylhept-5-enethioate
SMILESCC(C)=CCCCC(=O)SC(C)(C)C
InChIInChI=1S/C12H22OS/c1-10(2)8-6-7-9-11(13)14-12(3,4)5/h8H,6-7,9H2,1-5H3
InChIKeyADOOYODFRBYKOS-UHFFFAOYSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-ethylidene-7-methyloct-6-enal
CID 134495244
2,7-dimethyloct-6-ene-1,2-diol
CID 10654785
(3R)-3,8-dimethyl-3-(methylamino)non-7-en-2-one
CID 89053063
2,7-dimethyl-2-prop-1-en-2-yloct-6-enoic acid
CID 175178863
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate
CID 59612659
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 11076782
20-methylhenicos-19-enamide
CID 87478015
5-methylhex-4-ene-1-thiol
CID 123779789
2,6,10-trimethyldodeca-2,10-dien-6-ol
CID 174144692
5,9-dimethyldeca-2,8-dien-5-ol
CID 141182025
6-methoxy-2,6-dimethylhept-2-ene
CID 14793993
3,7-dimethylocta-1,6-dien-3-ylsulfanyl(methylsulfanyl)methanone
CID 15754573

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 6-methylhept-5-enethioate?
The IUPAC name of S-tert-butyl 6-methylhept-5-enethioate (CID 86189138) is S-tert-butyl 6-methylhept-5-enethioate.
What is the SMILES notation for S-tert-butyl 6-methylhept-5-enethioate?
The canonical SMILES for S-tert-butyl 6-methylhept-5-enethioate is CC(C)=CCCCC(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl 6-methylhept-5-enethioate?
The InChIKey is ADOOYODFRBYKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-10(2)8-6-7-9-11(13)14-12(3,4)5/h8H,6-7,9H2,1-5H3.
What are the key properties of S-tert-butyl 6-methylhept-5-enethioate?
S-tert-butyl 6-methylhept-5-enethioate has a molecular weight of 214.37 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 6-methylhept-5-enethioate is sourced from PubChem (CID 86189138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).