1,4-bis(tert-butylsulfanyl)buta-1,3-diene

C12H22S2 — CID 10800202

IUPAC1,4-bis(tert-butylsulfanyl)buta-1,3-diene
SMILESCC(C)(C)SC=CC=CSC(C)(C)C
InChIInChI=1S/C12H22S2/c1-11(2,3)13-9-7-8-10-14-12(4,5)6/h7-10H,1-6H3
InChIKeyANEBGFMZGCARDP-UHFFFAOYSA-N
MW230.44 g/mol
LogP5.08
Rot. Bonds3

About 1,4-bis(tert-butylsulfanyl)buta-1,3-diene

1,4-bis(tert-butylsulfanyl)buta-1,3-diene (PubChem CID 10800202) has the molecular formula C12H22S2 and a molecular weight of 230.44 g/mol. Its IUPAC name is 1,4-bis(tert-butylsulfanyl)buta-1,3-diene.

Molecular Properties

Compound Name1,4-bis(tert-butylsulfanyl)buta-1,3-diene
PubChem CID10800202
Molecular FormulaC12H22S2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Name1,4-bis(tert-butylsulfanyl)buta-1,3-diene
SMILESCC(C)(C)SC=CC=CSC(C)(C)C
InChIInChI=1S/C12H22S2/c1-11(2,3)13-9-7-8-10-14-12(4,5)6/h7-10H,1-6H3
InChIKeyANEBGFMZGCARDP-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.44
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Propenylthio)propyl propyl disulfide
CID 5352790
6-Ethyl-4,5,7-trithia-2,8-decadiene
CID 5352375
1-Propenyl 1-(1-propenylthio)propyl disulfide
CID 131752500
trans-1-(t-Butylthio)-2-butene
CID 5462748
5-Methyl-4,7-dithia-1,9-decadiene
CID 6428997
8-Methyl-4,5,6,9-tetrathia-1,11-dodecadiene
CID 6429005
(+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide
CID 88158913
Disulfide, 1-propenyl 1-(1-propenylthio)propyl
CID 526194
1,3-Butadiene, 1-(ethylthio)-
CID 5367926
1,3-Butadiene, 1-[(1-methylethyl)thio]-, (E)-
CID 5367963
(1Z)-1-tert-butylsulfanyl-3-methylbuta-1,3-diene
CID 13115309
2-Butenyl t-butyl sulfide
CID 145445

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(tert-butylsulfanyl)buta-1,3-diene?
The IUPAC name of 1,4-bis(tert-butylsulfanyl)buta-1,3-diene (CID 10800202) is 1,4-bis(tert-butylsulfanyl)buta-1,3-diene.
What is the SMILES notation for 1,4-bis(tert-butylsulfanyl)buta-1,3-diene?
The canonical SMILES for 1,4-bis(tert-butylsulfanyl)buta-1,3-diene is CC(C)(C)SC=CC=CSC(C)(C)C.
What is the InChIKey of 1,4-bis(tert-butylsulfanyl)buta-1,3-diene?
The InChIKey is ANEBGFMZGCARDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S2/c1-11(2,3)13-9-7-8-10-14-12(4,5)6/h7-10H,1-6H3.
What are the key properties of 1,4-bis(tert-butylsulfanyl)buta-1,3-diene?
1,4-bis(tert-butylsulfanyl)buta-1,3-diene has a molecular weight of 230.44 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(tert-butylsulfanyl)buta-1,3-diene is sourced from PubChem (CID 10800202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).