2-(2-methyl-3-methylsulfanylbutan-2-yl)cyclohepta-1,3,5-triene

C13H20S — CID 143065445

IUPAC2-(2-methyl-3-methylsulfanylbutan-2-yl)cyclohepta-1,3,5-triene
SMILESCSC(C)C(C)(C)C1=CCC=CC=C1
InChIInChI=1S/C13H20S/c1-11(14-4)13(2,3)12-9-7-5-6-8-10-12/h5-7,9-11H,8H2,1-4H3
InChIKeyJIANRALRWCKOJM-UHFFFAOYSA-N
MW208.37 g/mol
LogP4.21
Rot. Bonds3

About 2-(2-methyl-3-methylsulfanylbutan-2-yl)cyclohepta-1,3,5-triene

2-(2-methyl-3-methylsulfanylbutan-2-yl)cyclohepta-1,3,5-triene (PubChem CID 143065445) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is 2-(2-methyl-3-methylsulfanylbutan-2-yl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-(2-methyl-3-methylsulfanylbutan-2-yl)cyclohepta-1,3,5-triene
PubChem CID143065445
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name2-(2-methyl-3-methylsulfanylbutan-2-yl)cyclohepta-1,3,5-triene
SMILESCSC(C)C(C)(C)C1=CCC=CC=C1
InChIInChI=1S/C13H20S/c1-11(14-4)13(2,3)12-9-7-5-6-8-10-12/h5-7,9-11H,8H2,1-4H3
InChIKeyJIANRALRWCKOJM-UHFFFAOYSA-N
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-ditert-butyl-2H-thiopyran
CID 12513623
1-tert-butyl-3-(1-fluoroethyl)-5-[(2E,4E)-5-(2-methylprop-2-enylsulfanyl)hepta-2,4,6-trien-2-yl]cyclohepta-1,3,5-triene
CID 166649859
(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
Dibenzo[b,c]thiepine
CID 129705546
2,6-Bis-t-butylthiepin
CID 129719197
2,7-Di-tert-butylthiepin, 4-methyl-2,3-dihydro-
CID 145336
3,5-Ditert-butyl-2,7-dihydrothiepine
CID 11746289
4-Tert-butyl-2,7-dihydrothiepine
CID 14969635
2-tert-Butyl-2H-thiopyran
CID 12427625
(3E)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene
CID 21034835

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-methylsulfanylbutan-2-yl)cyclohepta-1,3,5-triene?
The IUPAC name of 2-(2-methyl-3-methylsulfanylbutan-2-yl)cyclohepta-1,3,5-triene (CID 143065445) is 2-(2-methyl-3-methylsulfanylbutan-2-yl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 2-(2-methyl-3-methylsulfanylbutan-2-yl)cyclohepta-1,3,5-triene?
The canonical SMILES for 2-(2-methyl-3-methylsulfanylbutan-2-yl)cyclohepta-1,3,5-triene is CSC(C)C(C)(C)C1=CCC=CC=C1.
What is the InChIKey of 2-(2-methyl-3-methylsulfanylbutan-2-yl)cyclohepta-1,3,5-triene?
The InChIKey is JIANRALRWCKOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S/c1-11(14-4)13(2,3)12-9-7-5-6-8-10-12/h5-7,9-11H,8H2,1-4H3.
What are the key properties of 2-(2-methyl-3-methylsulfanylbutan-2-yl)cyclohepta-1,3,5-triene?
2-(2-methyl-3-methylsulfanylbutan-2-yl)cyclohepta-1,3,5-triene has a molecular weight of 208.37 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-methylsulfanylbutan-2-yl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 143065445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).