3-methyl-1,1-bis(methylsulfanyl)buta-1,3-diene

C7H12S2 — CID 589299

IUPAC3-methyl-1,1-bis(methylsulfanyl)buta-1,3-diene
SMILESC=C(C)C=C(SC)SC
InChIInChI=1S/C7H12S2/c1-6(2)5-7(8-3)9-4/h5H,1H2,2-4H3
InChIKeyTYQMFKAGKCGQKJ-UHFFFAOYSA-N
MW160.31 g/mol
LogP3.13
Rot. Bonds3

About 3-methyl-1,1-bis(methylsulfanyl)buta-1,3-diene

3-methyl-1,1-bis(methylsulfanyl)buta-1,3-diene (PubChem CID 589299) has the molecular formula C7H12S2 and a molecular weight of 160.31 g/mol. Its IUPAC name is 3-methyl-1,1-bis(methylsulfanyl)buta-1,3-diene.

Molecular Properties

Compound Name3-methyl-1,1-bis(methylsulfanyl)buta-1,3-diene
PubChem CID589299
Molecular FormulaC7H12S2
Molecular Weight160.31 g/mol
Exact Mass160.04
IUPAC Name3-methyl-1,1-bis(methylsulfanyl)buta-1,3-diene
SMILESC=C(C)C=C(SC)SC
InChIInChI=1S/C7H12S2/c1-6(2)5-7(8-3)9-4/h5H,1H2,2-4H3
InChIKeyTYQMFKAGKCGQKJ-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,1-bis(methylsulfanyl)buta-1,3-diene?
The IUPAC name of 3-methyl-1,1-bis(methylsulfanyl)buta-1,3-diene (CID 589299) is 3-methyl-1,1-bis(methylsulfanyl)buta-1,3-diene.
What is the SMILES notation for 3-methyl-1,1-bis(methylsulfanyl)buta-1,3-diene?
The canonical SMILES for 3-methyl-1,1-bis(methylsulfanyl)buta-1,3-diene is C=C(C)C=C(SC)SC.
What is the InChIKey of 3-methyl-1,1-bis(methylsulfanyl)buta-1,3-diene?
The InChIKey is TYQMFKAGKCGQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S2/c1-6(2)5-7(8-3)9-4/h5H,1H2,2-4H3.
What are the key properties of 3-methyl-1,1-bis(methylsulfanyl)buta-1,3-diene?
3-methyl-1,1-bis(methylsulfanyl)buta-1,3-diene has a molecular weight of 160.31 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,1-bis(methylsulfanyl)buta-1,3-diene is sourced from PubChem (CID 589299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).