2-(2-methylbutan-2-yl)-6-(3-methylhept-5-en-3-yl)-4H-thiopyran

C18H30S — CID 91110333

IUPAC2-(2-methylbutan-2-yl)-6-(3-methylhept-5-en-3-yl)-4H-thiopyran
SMILESCC=CCC(C)(CC)C1=CCC=C(C(C)(C)CC)S1
InChIInChI=1S/C18H30S/c1-7-10-14-18(6,9-3)16-13-11-12-15(19-16)17(4,5)8-2/h7,10,12-13H,8-9,11,14H2,1-6H3
InChIKeyUSMWCRVGPMXQCG-UHFFFAOYSA-N
MW278.50 g/mol
LogP6.71
Rot. Bonds6

About 2-(2-methylbutan-2-yl)-6-(3-methylhept-5-en-3-yl)-4H-thiopyran

2-(2-methylbutan-2-yl)-6-(3-methylhept-5-en-3-yl)-4H-thiopyran (PubChem CID 91110333) has the molecular formula C18H30S and a molecular weight of 278.50 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yl)-6-(3-methylhept-5-en-3-yl)-4H-thiopyran.

Molecular Properties

Compound Name2-(2-methylbutan-2-yl)-6-(3-methylhept-5-en-3-yl)-4H-thiopyran
PubChem CID91110333
Molecular FormulaC18H30S
Molecular Weight278.50 g/mol
Exact Mass278.21
IUPAC Name2-(2-methylbutan-2-yl)-6-(3-methylhept-5-en-3-yl)-4H-thiopyran
SMILESCC=CCC(C)(CC)C1=CCC=C(C(C)(C)CC)S1
InChIInChI=1S/C18H30S/c1-7-10-14-18(6,9-3)16-13-11-12-15(19-16)17(4,5)8-2/h7,10,12-13H,8-9,11,14H2,1-6H3
InChIKeyUSMWCRVGPMXQCG-UHFFFAOYSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.50
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Bis(5,5-dimethyl-3-thioxo-1-cyclohexenyl) sulfide
CID 15420836
6-ethyl-2,2,6-trimethyl-3H-thiopyran
CID 303449
(E)-1-(3,3-dimethylbutan-2-ylsulfanyl)-6,6-dimethylhept-2-ene
CID 20765243
2-(2,2-dimethylpropyl)-3,6-dihydro-2H-thiopyran
CID 58911952
6-(2,2-dimethylpropyl)-3,6-dihydro-2H-thiopyran
CID 69621360
4-(Tert-butylsulfanylmethyl)-4-ethylcyclopentene
CID 70658928
3-Butan-2-yl-1,3-dimethyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene
CID 70989773
3-Butan-2-yl-3-methyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene
CID 71020851
(Z,5R)-5-ethyl-7-ethylsulfanyl-5,7-dimethyloct-3-ene
CID 89278148
4-Ethyl-2,4,6-trimethylthiopyran
CID 91065986
2-(2-methylbutan-2-yl)-6-(3-methylpentan-3-yl)-4H-thiopyran
CID 91233425
(5Z)-3-ethyl-3,4,4-trimethyl-5-methylsulfanyl-2-prop-1-en-2-ylsulfanylhepta-1,5-diene
CID 118347437

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-yl)-6-(3-methylhept-5-en-3-yl)-4H-thiopyran?
The IUPAC name of 2-(2-methylbutan-2-yl)-6-(3-methylhept-5-en-3-yl)-4H-thiopyran (CID 91110333) is 2-(2-methylbutan-2-yl)-6-(3-methylhept-5-en-3-yl)-4H-thiopyran.
What is the SMILES notation for 2-(2-methylbutan-2-yl)-6-(3-methylhept-5-en-3-yl)-4H-thiopyran?
The canonical SMILES for 2-(2-methylbutan-2-yl)-6-(3-methylhept-5-en-3-yl)-4H-thiopyran is CC=CCC(C)(CC)C1=CCC=C(C(C)(C)CC)S1.
What is the InChIKey of 2-(2-methylbutan-2-yl)-6-(3-methylhept-5-en-3-yl)-4H-thiopyran?
The InChIKey is USMWCRVGPMXQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30S/c1-7-10-14-18(6,9-3)16-13-11-12-15(19-16)17(4,5)8-2/h7,10,12-13H,8-9,11,14H2,1-6H3.
What are the key properties of 2-(2-methylbutan-2-yl)-6-(3-methylhept-5-en-3-yl)-4H-thiopyran?
2-(2-methylbutan-2-yl)-6-(3-methylhept-5-en-3-yl)-4H-thiopyran has a molecular weight of 278.50 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yl)-6-(3-methylhept-5-en-3-yl)-4H-thiopyran is sourced from PubChem (CID 91110333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).