2-tert-butylsulfanyl-3-(3,3-dimethylbut-1-en-2-yl)cyclohexa-1,3-diene

C16H26S — CID 146397275

IUPAC2-tert-butylsulfanyl-3-(3,3-dimethylbut-1-en-2-yl)cyclohexa-1,3-diene
SMILESC=C(C1=CCCC=C1SC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H26S/c1-12(15(2,3)4)13-10-8-9-11-14(13)17-16(5,6)7/h10-11H,1,8-9H2,2-7H3
InChIKeyJRRVCSGXWQMGOJ-UHFFFAOYSA-N
MW250.45 g/mol
LogP5.72
Rot. Bonds2

About 2-tert-butylsulfanyl-3-(3,3-dimethylbut-1-en-2-yl)cyclohexa-1,3-diene

2-tert-butylsulfanyl-3-(3,3-dimethylbut-1-en-2-yl)cyclohexa-1,3-diene (PubChem CID 146397275) has the molecular formula C16H26S and a molecular weight of 250.45 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-3-(3,3-dimethylbut-1-en-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-tert-butylsulfanyl-3-(3,3-dimethylbut-1-en-2-yl)cyclohexa-1,3-diene
PubChem CID146397275
Molecular FormulaC16H26S
Molecular Weight250.45 g/mol
Exact Mass250.18
IUPAC Name2-tert-butylsulfanyl-3-(3,3-dimethylbut-1-en-2-yl)cyclohexa-1,3-diene
SMILESC=C(C1=CCCC=C1SC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H26S/c1-12(15(2,3)4)13-10-8-9-11-14(13)17-16(5,6)7/h10-11H,1,8-9H2,2-7H3
InChIKeyJRRVCSGXWQMGOJ-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.45
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-3-(3,3-dimethylbut-1-en-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 2-tert-butylsulfanyl-3-(3,3-dimethylbut-1-en-2-yl)cyclohexa-1,3-diene (CID 146397275) is 2-tert-butylsulfanyl-3-(3,3-dimethylbut-1-en-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-tert-butylsulfanyl-3-(3,3-dimethylbut-1-en-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 2-tert-butylsulfanyl-3-(3,3-dimethylbut-1-en-2-yl)cyclohexa-1,3-diene is C=C(C1=CCCC=C1SC(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-tert-butylsulfanyl-3-(3,3-dimethylbut-1-en-2-yl)cyclohexa-1,3-diene?
The InChIKey is JRRVCSGXWQMGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26S/c1-12(15(2,3)4)13-10-8-9-11-14(13)17-16(5,6)7/h10-11H,1,8-9H2,2-7H3.
What are the key properties of 2-tert-butylsulfanyl-3-(3,3-dimethylbut-1-en-2-yl)cyclohexa-1,3-diene?
2-tert-butylsulfanyl-3-(3,3-dimethylbut-1-en-2-yl)cyclohexa-1,3-diene has a molecular weight of 250.45 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-3-(3,3-dimethylbut-1-en-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 146397275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).