(1E,3Z)-1,4-bis(tert-butylsulfanyl)-1-iodobuta-1,3-diene

C12H21IS2 — CID 10689611

IUPAC(1E,3Z)-1,4-bis(tert-butylsulfanyl)-1-iodobuta-1,3-diene
SMILESCC(C)(C)S/C=C\C=C(\I)SC(C)(C)C
InChIInChI=1S/C12H21IS2/c1-11(2,3)14-9-7-8-10(13)15-12(4,5)6/h7-9H,1-6H3/b9-7-,10-8-
InChIKeyYAHCRIKCOPDQLH-XOHWUJONSA-N
MW356.34 g/mol
LogP5.84
Rot. Bonds3

About (1E,3Z)-1,4-bis(tert-butylsulfanyl)-1-iodobuta-1,3-diene

(1E,3Z)-1,4-bis(tert-butylsulfanyl)-1-iodobuta-1,3-diene (PubChem CID 10689611) has the molecular formula C12H21IS2 and a molecular weight of 356.34 g/mol. Its IUPAC name is (1E,3Z)-1,4-bis(tert-butylsulfanyl)-1-iodobuta-1,3-diene.

Molecular Properties

Compound Name(1E,3Z)-1,4-bis(tert-butylsulfanyl)-1-iodobuta-1,3-diene
PubChem CID10689611
Molecular FormulaC12H21IS2
Molecular Weight356.34 g/mol
Exact Mass356.01
IUPAC Name(1E,3Z)-1,4-bis(tert-butylsulfanyl)-1-iodobuta-1,3-diene
SMILESCC(C)(C)S/C=C\C=C(\I)SC(C)(C)C
InChIInChI=1S/C12H21IS2/c1-11(2,3)14-9-7-8-10(13)15-12(4,5)6/h7-9H,1-6H3/b9-7-,10-8-
InChIKeyYAHCRIKCOPDQLH-XOHWUJONSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.34
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-tert-butylsulfanyl-3,3-dimethylbut-1-ene;methane;yttrium
CID 158321588
1-tert-butylsulfanyl-4,4-dimethylpent-1-ene
CID 161059652
N-[(Z)-2-tert-butylsulfanylethenyl]methanimine
CID 167148458
(E)-2-tert-butylsulfanyl-1-chloro-3,3-dimethylbut-1-ene
CID 14912182
2,3-bis(tert-butylsulfanyl)prop-2-enethioamide
CID 173452392
3-tert-butylsulfanyl-1-phenylprop-2-en-1-one
CID 71439473
2-(2,2-dichloroethenylsulfanyl)-2-methylpropane
CID 12601189
[(Z)-2-tert-butylsulfanylethenyl]-trimethoxysilane
CID 101363415
1-tert-butylsulfanylethaneselone
CID 15655216
tert-butyl ethanedithioate
CID 160870150
2-tert-butylsulfanyl-6,6-dimethyl-5-methylidenehepta-1,3-diene
CID 123259234
potassium tert-butylsulfanylmethanedithioic acid
CID 54601072

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1,4-bis(tert-butylsulfanyl)-1-iodobuta-1,3-diene?
The IUPAC name of (1E,3Z)-1,4-bis(tert-butylsulfanyl)-1-iodobuta-1,3-diene (CID 10689611) is (1E,3Z)-1,4-bis(tert-butylsulfanyl)-1-iodobuta-1,3-diene.
What is the SMILES notation for (1E,3Z)-1,4-bis(tert-butylsulfanyl)-1-iodobuta-1,3-diene?
The canonical SMILES for (1E,3Z)-1,4-bis(tert-butylsulfanyl)-1-iodobuta-1,3-diene is CC(C)(C)S/C=C\C=C(\I)SC(C)(C)C.
What is the InChIKey of (1E,3Z)-1,4-bis(tert-butylsulfanyl)-1-iodobuta-1,3-diene?
The InChIKey is YAHCRIKCOPDQLH-XOHWUJONSA-N. The full InChI is InChI=1S/C12H21IS2/c1-11(2,3)14-9-7-8-10(13)15-12(4,5)6/h7-9H,1-6H3/b9-7-,10-8-.
What are the key properties of (1E,3Z)-1,4-bis(tert-butylsulfanyl)-1-iodobuta-1,3-diene?
(1E,3Z)-1,4-bis(tert-butylsulfanyl)-1-iodobuta-1,3-diene has a molecular weight of 356.34 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1,4-bis(tert-butylsulfanyl)-1-iodobuta-1,3-diene is sourced from PubChem (CID 10689611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).