1,4-ditert-butylthiopyran

C13H22S — CID 123141820

IUPAC1,4-ditert-butylthiopyran
SMILESCC(C)(C)C1=CC=S(C(C)(C)C)C=C1
InChIInChI=1S/C13H22S/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6/h7-10H,1-6H3
InChIKeyLTPNECSRQIDEDV-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.36
Rot. Bonds

About 1,4-ditert-butylthiopyran

1,4-ditert-butylthiopyran (PubChem CID 123141820) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 1,4-ditert-butylthiopyran.

Molecular Properties

Compound Name1,4-ditert-butylthiopyran
PubChem CID123141820
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name1,4-ditert-butylthiopyran
SMILESCC(C)(C)C1=CC=S(C(C)(C)C)C=C1
InChIInChI=1S/C13H22S/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6/h7-10H,1-6H3
InChIKeyLTPNECSRQIDEDV-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,6-ditert-butyl-2H-thiopyran
CID 12513623
5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran
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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
1,3,5-Trimethyl-6-methylidene-5-[(methylsulfanyl)methyl]cyclohexa-1,3-diene
CID 71357380
2,6-Bis-t-butylthiepin
CID 129719197
[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methanethiol
CID 53249512
1-Ethylthio-5,5-dimethyl-2-hexene
CID 6420820
3,5-Ditert-butyl-2,7-dihydrothiepine
CID 11746289
4-Tert-butyl-2,7-dihydrothiepine
CID 14969635
2-tert-Butyl-2H-thiopyran
CID 12427625

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylthiopyran?
The IUPAC name of 1,4-ditert-butylthiopyran (CID 123141820) is 1,4-ditert-butylthiopyran.
What is the SMILES notation for 1,4-ditert-butylthiopyran?
The canonical SMILES for 1,4-ditert-butylthiopyran is CC(C)(C)C1=CC=S(C(C)(C)C)C=C1.
What is the InChIKey of 1,4-ditert-butylthiopyran?
The InChIKey is LTPNECSRQIDEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6/h7-10H,1-6H3.
What are the key properties of 1,4-ditert-butylthiopyran?
1,4-ditert-butylthiopyran has a molecular weight of 210.39 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylthiopyran is sourced from PubChem (CID 123141820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).