2-tert-butyl-5-(2-methylbutan-2-yl)-3-methylidenethiophen-2-ylium

C14H23S+ — CID 90962471

IUPAC2-tert-butyl-5-(2-methylbutan-2-yl)-3-methylidenethiophen-2-ylium
SMILESC=C1C=C(C(C)(C)CC)S[C+]1C(C)(C)C
InChIInChI=1S/C14H23S/c1-8-14(6,7)11-9-10(2)12(15-11)13(3,4)5/h9H,2,8H2,1,3-7H3/q+1
InChIKeySZLRWHOMAWBZNM-UHFFFAOYSA-N
MW223.40 g/mol
LogP5.19
Rot. Bonds2

About 2-tert-butyl-5-(2-methylbutan-2-yl)-3-methylidenethiophen-2-ylium

2-tert-butyl-5-(2-methylbutan-2-yl)-3-methylidenethiophen-2-ylium (PubChem CID 90962471) has the molecular formula C14H23S+ and a molecular weight of 223.40 g/mol. Its IUPAC name is 2-tert-butyl-5-(2-methylbutan-2-yl)-3-methylidenethiophen-2-ylium.

Molecular Properties

Compound Name2-tert-butyl-5-(2-methylbutan-2-yl)-3-methylidenethiophen-2-ylium
PubChem CID90962471
Molecular FormulaC14H23S+
Molecular Weight223.40 g/mol
Exact Mass223.15
IUPAC Name2-tert-butyl-5-(2-methylbutan-2-yl)-3-methylidenethiophen-2-ylium
SMILESC=C1C=C(C(C)(C)CC)S[C+]1C(C)(C)C
InChIInChI=1S/C14H23S/c1-8-14(6,7)11-9-10(2)12(15-11)13(3,4)5/h9H,2,8H2,1,3-7H3/q+1
InChIKeySZLRWHOMAWBZNM-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500223.40
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,6-Ditert-butylthiopyran-2-thione
CID 14024944
(5S)-1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 15363517
(5S)-1,5-dimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 15363518
(2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene]
CID 15442903
1,3,5-Trimethyl-6-methylidene-5-[(methylsulfanyl)methyl]cyclohexa-1,3-diene
CID 71357380
2,7-Di-tert-butylthiepin, 4-methyl-2,3-dihydro-
CID 145336
3,5-Ditert-butyl-2,7-dihydrothiepine
CID 11746289
2-Tert-butyl-5-methyl-2,3-dihydrothiophene
CID 66656604
2,6-ditert-butyl-4-methyl-2H-thiopyran
CID 70139861
3-Tert-butyl-6-tert-butylsulfanyl-1,5-dimethylcyclohexa-1,3-diene
CID 71137591
6-tert-butyl-2-methyl-8H-indeno[2,1-b]thiophene
CID 87678267
2,2,3,3,5-Pentamethylthiophene
CID 90254198

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(2-methylbutan-2-yl)-3-methylidenethiophen-2-ylium?
The IUPAC name of 2-tert-butyl-5-(2-methylbutan-2-yl)-3-methylidenethiophen-2-ylium (CID 90962471) is 2-tert-butyl-5-(2-methylbutan-2-yl)-3-methylidenethiophen-2-ylium.
What is the SMILES notation for 2-tert-butyl-5-(2-methylbutan-2-yl)-3-methylidenethiophen-2-ylium?
The canonical SMILES for 2-tert-butyl-5-(2-methylbutan-2-yl)-3-methylidenethiophen-2-ylium is C=C1C=C(C(C)(C)CC)S[C+]1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-5-(2-methylbutan-2-yl)-3-methylidenethiophen-2-ylium?
The InChIKey is SZLRWHOMAWBZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23S/c1-8-14(6,7)11-9-10(2)12(15-11)13(3,4)5/h9H,2,8H2,1,3-7H3/q+1.
What are the key properties of 2-tert-butyl-5-(2-methylbutan-2-yl)-3-methylidenethiophen-2-ylium?
2-tert-butyl-5-(2-methylbutan-2-yl)-3-methylidenethiophen-2-ylium has a molecular weight of 223.40 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2-methylbutan-2-yl)-3-methylidenethiophen-2-ylium is sourced from PubChem (CID 90962471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).