2-ethyl-4-methyl-4-(3-methylbut-3-enyl)thiane

C13H24S — CID 90827578

IUPAC2-ethyl-4-methyl-4-(3-methylbut-3-enyl)thiane
SMILESC=C(C)CCC1(C)CCSC(CC)C1
InChIInChI=1S/C13H24S/c1-5-12-10-13(4,8-9-14-12)7-6-11(2)3/h12H,2,5-10H2,1,3-4H3
InChIKeyKSIDTTNVAGZZIT-UHFFFAOYSA-N
MW212.40 g/mol
LogP4.65
Rot. Bonds4

About 2-ethyl-4-methyl-4-(3-methylbut-3-enyl)thiane

2-ethyl-4-methyl-4-(3-methylbut-3-enyl)thiane (PubChem CID 90827578) has the molecular formula C13H24S and a molecular weight of 212.40 g/mol. Its IUPAC name is 2-ethyl-4-methyl-4-(3-methylbut-3-enyl)thiane.

Molecular Properties

Compound Name2-ethyl-4-methyl-4-(3-methylbut-3-enyl)thiane
PubChem CID90827578
Molecular FormulaC13H24S
Molecular Weight212.40 g/mol
Exact Mass212.16
IUPAC Name2-ethyl-4-methyl-4-(3-methylbut-3-enyl)thiane
SMILESC=C(C)CCC1(C)CCSC(CC)C1
InChIInChI=1S/C13H24S/c1-5-12-10-13(4,8-9-14-12)7-6-11(2)3/h12H,2,5-10H2,1,3-4H3
InChIKeyKSIDTTNVAGZZIT-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.40
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-ethyl-4-methyl-4-(3-methylbut-3-enyl)thiane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-4-(3-methylbut-3-enyl)thiane?
The IUPAC name of 2-ethyl-4-methyl-4-(3-methylbut-3-enyl)thiane (CID 90827578) is 2-ethyl-4-methyl-4-(3-methylbut-3-enyl)thiane.
What is the SMILES notation for 2-ethyl-4-methyl-4-(3-methylbut-3-enyl)thiane?
The canonical SMILES for 2-ethyl-4-methyl-4-(3-methylbut-3-enyl)thiane is C=C(C)CCC1(C)CCSC(CC)C1.
What is the InChIKey of 2-ethyl-4-methyl-4-(3-methylbut-3-enyl)thiane?
The InChIKey is KSIDTTNVAGZZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24S/c1-5-12-10-13(4,8-9-14-12)7-6-11(2)3/h12H,2,5-10H2,1,3-4H3.
What are the key properties of 2-ethyl-4-methyl-4-(3-methylbut-3-enyl)thiane?
2-ethyl-4-methyl-4-(3-methylbut-3-enyl)thiane has a molecular weight of 212.40 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-4-(3-methylbut-3-enyl)thiane is sourced from PubChem (CID 90827578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).