(E)-3-tert-butyl-6-(2,2-dimethylpropylsulfanyl)hex-2-ene

C15H30S — CID 155110041

IUPAC(E)-3-tert-butyl-6-(2,2-dimethylpropylsulfanyl)hex-2-ene
SMILESC/C=C(\CCCSCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H30S/c1-8-13(15(5,6)7)10-9-11-16-12-14(2,3)4/h8H,9-12H2,1-7H3/b13-8+
InChIKeyMJJOMQMIWGFPNO-MDWZMJQESA-N
MW242.47 g/mol
LogP5.54
Rot. Bonds5

About (E)-3-tert-butyl-6-(2,2-dimethylpropylsulfanyl)hex-2-ene

(E)-3-tert-butyl-6-(2,2-dimethylpropylsulfanyl)hex-2-ene (PubChem CID 155110041) has the molecular formula C15H30S and a molecular weight of 242.47 g/mol. Its IUPAC name is (E)-3-tert-butyl-6-(2,2-dimethylpropylsulfanyl)hex-2-ene.

Molecular Properties

Compound Name(E)-3-tert-butyl-6-(2,2-dimethylpropylsulfanyl)hex-2-ene
PubChem CID155110041
Molecular FormulaC15H30S
Molecular Weight242.47 g/mol
Exact Mass242.21
IUPAC Name(E)-3-tert-butyl-6-(2,2-dimethylpropylsulfanyl)hex-2-ene
SMILESC/C=C(\CCCSCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H30S/c1-8-13(15(5,6)7)10-9-11-16-12-14(2,3)4/h8H,9-12H2,1-7H3/b13-8+
InChIKeyMJJOMQMIWGFPNO-MDWZMJQESA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.47
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-tert-butyl-6-(2,2-dimethylpropylsulfanyl)hex-2-ene?
The IUPAC name of (E)-3-tert-butyl-6-(2,2-dimethylpropylsulfanyl)hex-2-ene (CID 155110041) is (E)-3-tert-butyl-6-(2,2-dimethylpropylsulfanyl)hex-2-ene.
What is the SMILES notation for (E)-3-tert-butyl-6-(2,2-dimethylpropylsulfanyl)hex-2-ene?
The canonical SMILES for (E)-3-tert-butyl-6-(2,2-dimethylpropylsulfanyl)hex-2-ene is C/C=C(\CCCSCC(C)(C)C)C(C)(C)C.
What is the InChIKey of (E)-3-tert-butyl-6-(2,2-dimethylpropylsulfanyl)hex-2-ene?
The InChIKey is MJJOMQMIWGFPNO-MDWZMJQESA-N. The full InChI is InChI=1S/C15H30S/c1-8-13(15(5,6)7)10-9-11-16-12-14(2,3)4/h8H,9-12H2,1-7H3/b13-8+.
What are the key properties of (E)-3-tert-butyl-6-(2,2-dimethylpropylsulfanyl)hex-2-ene?
(E)-3-tert-butyl-6-(2,2-dimethylpropylsulfanyl)hex-2-ene has a molecular weight of 242.47 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-tert-butyl-6-(2,2-dimethylpropylsulfanyl)hex-2-ene is sourced from PubChem (CID 155110041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).