(E)-1-(methyldisulfanyl)-1-methylsulfanylbut-1-ene

C6H12S3 — CID 12579114

IUPAC(E)-1-(methyldisulfanyl)-1-methylsulfanylbut-1-ene
SMILESCC/C=C(\SC)SSC
InChIInChI=1S/C6H12S3/c1-4-5-6(7-2)9-8-3/h5H,4H2,1-3H3/b6-5+
InChIKeyUXXZJOVVCCSJBP-AATRIKPKSA-N
MW180.36 g/mol
LogP3.61
Rot. Bonds4

About (E)-1-(methyldisulfanyl)-1-methylsulfanylbut-1-ene

(E)-1-(methyldisulfanyl)-1-methylsulfanylbut-1-ene (PubChem CID 12579114) has the molecular formula C6H12S3 and a molecular weight of 180.36 g/mol. Its IUPAC name is (E)-1-(methyldisulfanyl)-1-methylsulfanylbut-1-ene.

Molecular Properties

Compound Name(E)-1-(methyldisulfanyl)-1-methylsulfanylbut-1-ene
PubChem CID12579114
Molecular FormulaC6H12S3
Molecular Weight180.36 g/mol
Exact Mass180.01
IUPAC Name(E)-1-(methyldisulfanyl)-1-methylsulfanylbut-1-ene
SMILESCC/C=C(\SC)SSC
InChIInChI=1S/C6H12S3/c1-4-5-6(7-2)9-8-3/h5H,4H2,1-3H3/b6-5+
InChIKeyUXXZJOVVCCSJBP-AATRIKPKSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfanylhex-3-ene
CID 141088508
5-methyl-2-methylsulfanylhepta-2,4-diene
CID 123877694
(2Z,4E)-4-methylsulfanylhepta-2,4-diene
CID 89346881
(1E,3E)-1-methylsulfanyl-1-propylsulfanylhexa-1,3-diene
CID 139386659
ethane;(Z)-2-ethylsulfanylpent-2-ene
CID 143358355
but-1-ene-1,1-dithiol
CID 87922875
(Z)-2-ethenylsulfanylpent-2-ene
CID 142149125
[(Z)-pent-2-en-2-yl] N-methylethanimidothioate
CID 134270709
CID 175964810
CID 175964810
(3E,5E)-4,5-diethylocta-3,5-diene
CID 5368963
butane;(2E,4Z)-4-ethenyl-3-methylsulfanylhepta-2,4-diene
CID 145365968
(Z)-2-bromopent-2-enal
CID 16664496

Frequently Asked Questions

What is the IUPAC name of (E)-1-(methyldisulfanyl)-1-methylsulfanylbut-1-ene?
The IUPAC name of (E)-1-(methyldisulfanyl)-1-methylsulfanylbut-1-ene (CID 12579114) is (E)-1-(methyldisulfanyl)-1-methylsulfanylbut-1-ene.
What is the SMILES notation for (E)-1-(methyldisulfanyl)-1-methylsulfanylbut-1-ene?
The canonical SMILES for (E)-1-(methyldisulfanyl)-1-methylsulfanylbut-1-ene is CC/C=C(\SC)SSC.
What is the InChIKey of (E)-1-(methyldisulfanyl)-1-methylsulfanylbut-1-ene?
The InChIKey is UXXZJOVVCCSJBP-AATRIKPKSA-N. The full InChI is InChI=1S/C6H12S3/c1-4-5-6(7-2)9-8-3/h5H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-1-(methyldisulfanyl)-1-methylsulfanylbut-1-ene?
(E)-1-(methyldisulfanyl)-1-methylsulfanylbut-1-ene has a molecular weight of 180.36 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(methyldisulfanyl)-1-methylsulfanylbut-1-ene is sourced from PubChem (CID 12579114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).