3-methyl-3-pent-1-en-2-ylthiane

C11H20S — CID 123892927

IUPAC3-methyl-3-pent-1-en-2-ylthiane
SMILESC=C(CCC)C1(C)CCCSC1
InChIInChI=1S/C11H20S/c1-4-6-10(2)11(3)7-5-8-12-9-11/h2,4-9H2,1,3H3
InChIKeyLOGJQPUJBAJFPG-UHFFFAOYSA-N
MW184.35 g/mol
LogP3.88
Rot. Bonds3

About 3-methyl-3-pent-1-en-2-ylthiane

3-methyl-3-pent-1-en-2-ylthiane (PubChem CID 123892927) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is 3-methyl-3-pent-1-en-2-ylthiane.

Molecular Properties

Compound Name3-methyl-3-pent-1-en-2-ylthiane
PubChem CID123892927
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name3-methyl-3-pent-1-en-2-ylthiane
SMILESC=C(CCC)C1(C)CCCSC1
InChIInChI=1S/C11H20S/c1-4-6-10(2)11(3)7-5-8-12-9-11/h2,4-9H2,1,3H3
InChIKeyLOGJQPUJBAJFPG-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-pent-1-en-2-ylthiane?
The IUPAC name of 3-methyl-3-pent-1-en-2-ylthiane (CID 123892927) is 3-methyl-3-pent-1-en-2-ylthiane.
What is the SMILES notation for 3-methyl-3-pent-1-en-2-ylthiane?
The canonical SMILES for 3-methyl-3-pent-1-en-2-ylthiane is C=C(CCC)C1(C)CCCSC1.
What is the InChIKey of 3-methyl-3-pent-1-en-2-ylthiane?
The InChIKey is LOGJQPUJBAJFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S/c1-4-6-10(2)11(3)7-5-8-12-9-11/h2,4-9H2,1,3H3.
What are the key properties of 3-methyl-3-pent-1-en-2-ylthiane?
3-methyl-3-pent-1-en-2-ylthiane has a molecular weight of 184.35 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-pent-1-en-2-ylthiane is sourced from PubChem (CID 123892927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).