2,2-dimethyl-3-pent-1-en-3-ylsulfanylbutane

C11H22S — CID 89195440

IUPAC2,2-dimethyl-3-pent-1-en-3-ylsulfanylbutane
SMILESC=CC(CC)SC(C)C(C)(C)C
InChIInChI=1S/C11H22S/c1-7-10(8-2)12-9(3)11(4,5)6/h7,9-10H,1,8H2,2-6H3
InChIKeyCNOUEMCCGUJJIO-UHFFFAOYSA-N
MW186.36 g/mol
LogP4.12
Rot. Bonds4

About 2,2-dimethyl-3-pent-1-en-3-ylsulfanylbutane

2,2-dimethyl-3-pent-1-en-3-ylsulfanylbutane (PubChem CID 89195440) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-pent-1-en-3-ylsulfanylbutane.

Molecular Properties

Compound Name2,2-dimethyl-3-pent-1-en-3-ylsulfanylbutane
PubChem CID89195440
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Name2,2-dimethyl-3-pent-1-en-3-ylsulfanylbutane
SMILESC=CC(CC)SC(C)C(C)(C)C
InChIInChI=1S/C11H22S/c1-7-10(8-2)12-9(3)11(4,5)6/h7,9-10H,1,8H2,2-6H3
InChIKeyCNOUEMCCGUJJIO-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-3-pent-1-en-3-ylsulfanylbutane 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 2,2-dimethyl-3-pent-1-en-3-ylsulfanylbutane?
The IUPAC name of 2,2-dimethyl-3-pent-1-en-3-ylsulfanylbutane (CID 89195440) is 2,2-dimethyl-3-pent-1-en-3-ylsulfanylbutane.
What is the SMILES notation for 2,2-dimethyl-3-pent-1-en-3-ylsulfanylbutane?
The canonical SMILES for 2,2-dimethyl-3-pent-1-en-3-ylsulfanylbutane is C=CC(CC)SC(C)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-3-pent-1-en-3-ylsulfanylbutane?
The InChIKey is CNOUEMCCGUJJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S/c1-7-10(8-2)12-9(3)11(4,5)6/h7,9-10H,1,8H2,2-6H3.
What are the key properties of 2,2-dimethyl-3-pent-1-en-3-ylsulfanylbutane?
2,2-dimethyl-3-pent-1-en-3-ylsulfanylbutane has a molecular weight of 186.36 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-pent-1-en-3-ylsulfanylbutane is sourced from PubChem (CID 89195440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).