2-methyl-4-pentylthiane 1,1-dioxide

C11H22O2S — CID 543830

IUPAC2-methyl-4-pentylthiane 1,1-dioxide
SMILESCCCCCC1CCS(=O)(=O)C(C)C1
InChIInChI=1S/C11H22O2S/c1-3-4-5-6-11-7-8-14(12,13)10(2)9-11/h10-11H,3-9H2,1-2H3
InChIKeyYQIYUFDLPHPEEO-UHFFFAOYSA-N
MW218.36 g/mol
LogP2.78
Rot. Bonds4

About 2-methyl-4-pentylthiane 1,1-dioxide

2-methyl-4-pentylthiane 1,1-dioxide (PubChem CID 543830) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is 2-methyl-4-pentylthiane 1,1-dioxide.

Molecular Properties

Compound Name2-methyl-4-pentylthiane 1,1-dioxide
PubChem CID543830
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name2-methyl-4-pentylthiane 1,1-dioxide
SMILESCCCCCC1CCS(=O)(=O)C(C)C1
InChIInChI=1S/C11H22O2S/c1-3-4-5-6-11-7-8-14(12,13)10(2)9-11/h10-11H,3-9H2,1-2H3
InChIKeyYQIYUFDLPHPEEO-UHFFFAOYSA-N
XLogP2.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-pentylthiane 1,1-dioxide?
The IUPAC name of 2-methyl-4-pentylthiane 1,1-dioxide (CID 543830) is 2-methyl-4-pentylthiane 1,1-dioxide.
What is the SMILES notation for 2-methyl-4-pentylthiane 1,1-dioxide?
The canonical SMILES for 2-methyl-4-pentylthiane 1,1-dioxide is CCCCCC1CCS(=O)(=O)C(C)C1.
What is the InChIKey of 2-methyl-4-pentylthiane 1,1-dioxide?
The InChIKey is YQIYUFDLPHPEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-3-4-5-6-11-7-8-14(12,13)10(2)9-11/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-methyl-4-pentylthiane 1,1-dioxide?
2-methyl-4-pentylthiane 1,1-dioxide has a molecular weight of 218.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-pentylthiane 1,1-dioxide is sourced from PubChem (CID 543830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).