(3E)-2-methyl-1,1-bis(methylsulfanyl)penta-1,3-diene

C8H14S2 — CID 134986711

IUPAC(3E)-2-methyl-1,1-bis(methylsulfanyl)penta-1,3-diene
SMILESC/C=C/C(C)=C(SC)SC
InChIInChI=1S/C8H14S2/c1-5-6-7(2)8(9-3)10-4/h5-6H,1-4H3/b6-5+
InChIKeyNXWBRKZCCNQDPO-AATRIKPKSA-N
MW174.33 g/mol
LogP3.52
Rot. Bonds3

About (3E)-2-methyl-1,1-bis(methylsulfanyl)penta-1,3-diene

(3E)-2-methyl-1,1-bis(methylsulfanyl)penta-1,3-diene (PubChem CID 134986711) has the molecular formula C8H14S2 and a molecular weight of 174.33 g/mol. Its IUPAC name is (3E)-2-methyl-1,1-bis(methylsulfanyl)penta-1,3-diene.

Molecular Properties

Compound Name(3E)-2-methyl-1,1-bis(methylsulfanyl)penta-1,3-diene
PubChem CID134986711
Molecular FormulaC8H14S2
Molecular Weight174.33 g/mol
Exact Mass174.05
IUPAC Name(3E)-2-methyl-1,1-bis(methylsulfanyl)penta-1,3-diene
SMILESC/C=C/C(C)=C(SC)SC
InChIInChI=1S/C8H14S2/c1-5-6-7(2)8(9-3)10-4/h5-6H,1-4H3/b6-5+
InChIKeyNXWBRKZCCNQDPO-AATRIKPKSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.33
LogP ≤ 53.52
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 (3E)-2-methyl-1,1-bis(methylsulfanyl)penta-1,3-diene?
The IUPAC name of (3E)-2-methyl-1,1-bis(methylsulfanyl)penta-1,3-diene (CID 134986711) is (3E)-2-methyl-1,1-bis(methylsulfanyl)penta-1,3-diene.
What is the SMILES notation for (3E)-2-methyl-1,1-bis(methylsulfanyl)penta-1,3-diene?
The canonical SMILES for (3E)-2-methyl-1,1-bis(methylsulfanyl)penta-1,3-diene is C/C=C/C(C)=C(SC)SC.
What is the InChIKey of (3E)-2-methyl-1,1-bis(methylsulfanyl)penta-1,3-diene?
The InChIKey is NXWBRKZCCNQDPO-AATRIKPKSA-N. The full InChI is InChI=1S/C8H14S2/c1-5-6-7(2)8(9-3)10-4/h5-6H,1-4H3/b6-5+.
What are the key properties of (3E)-2-methyl-1,1-bis(methylsulfanyl)penta-1,3-diene?
(3E)-2-methyl-1,1-bis(methylsulfanyl)penta-1,3-diene has a molecular weight of 174.33 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-methyl-1,1-bis(methylsulfanyl)penta-1,3-diene is sourced from PubChem (CID 134986711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).