2-tert-butyl-3-methylpenta-1,4-diene-1-thione

C10H16S — CID 12522284

IUPAC2-tert-butyl-3-methylpenta-1,4-diene-1-thione
SMILESC=CC(C)C(=C=S)C(C)(C)C
InChIInChI=1S/C10H16S/c1-6-8(2)9(7-11)10(3,4)5/h6,8H,1H2,2-5H3
InChIKeyHMEZMPKOUOTWQS-UHFFFAOYSA-N
MW168.30 g/mol
LogP3.38
Rot. Bonds2

About 2-tert-butyl-3-methylpenta-1,4-diene-1-thione

2-tert-butyl-3-methylpenta-1,4-diene-1-thione (PubChem CID 12522284) has the molecular formula C10H16S and a molecular weight of 168.30 g/mol. Its IUPAC name is 2-tert-butyl-3-methylpenta-1,4-diene-1-thione.

Molecular Properties

Compound Name2-tert-butyl-3-methylpenta-1,4-diene-1-thione
PubChem CID12522284
Molecular FormulaC10H16S
Molecular Weight168.30 g/mol
Exact Mass168.10
IUPAC Name2-tert-butyl-3-methylpenta-1,4-diene-1-thione
SMILESC=CC(C)C(=C=S)C(C)(C)C
InChIInChI=1S/C10H16S/c1-6-8(2)9(7-11)10(3,4)5/h6,8H,1H2,2-5H3
InChIKeyHMEZMPKOUOTWQS-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-methylpenta-1,4-diene-1-thione?
The IUPAC name of 2-tert-butyl-3-methylpenta-1,4-diene-1-thione (CID 12522284) is 2-tert-butyl-3-methylpenta-1,4-diene-1-thione.
What is the SMILES notation for 2-tert-butyl-3-methylpenta-1,4-diene-1-thione?
The canonical SMILES for 2-tert-butyl-3-methylpenta-1,4-diene-1-thione is C=CC(C)C(=C=S)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-methylpenta-1,4-diene-1-thione?
The InChIKey is HMEZMPKOUOTWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S/c1-6-8(2)9(7-11)10(3,4)5/h6,8H,1H2,2-5H3.
What are the key properties of 2-tert-butyl-3-methylpenta-1,4-diene-1-thione?
2-tert-butyl-3-methylpenta-1,4-diene-1-thione has a molecular weight of 168.30 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-methylpenta-1,4-diene-1-thione is sourced from PubChem (CID 12522284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).