4-(2-methyloctan-2-yl)thiane 1,1-dioxide

C14H28O2S — CID 130320648

IUPAC4-(2-methyloctan-2-yl)thiane 1,1-dioxide
SMILESCCCCCCC(C)(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H28O2S/c1-4-5-6-7-10-14(2,3)13-8-11-17(15,16)12-9-13/h13H,4-12H2,1-3H3
InChIKeyACSDSRKFNDVFRE-UHFFFAOYSA-N
MW260.44 g/mol
LogP3.81
Rot. Bonds6

About 4-(2-methyloctan-2-yl)thiane 1,1-dioxide

4-(2-methyloctan-2-yl)thiane 1,1-dioxide (PubChem CID 130320648) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is 4-(2-methyloctan-2-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(2-methyloctan-2-yl)thiane 1,1-dioxide
PubChem CID130320648
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Name4-(2-methyloctan-2-yl)thiane 1,1-dioxide
SMILESCCCCCCC(C)(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H28O2S/c1-4-5-6-7-10-14(2,3)13-8-11-17(15,16)12-9-13/h13H,4-12H2,1-3H3
InChIKeyACSDSRKFNDVFRE-UHFFFAOYSA-N
XLogP3.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 53.81
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyloctan-2-yl)thiane 1,1-dioxide?
The IUPAC name of 4-(2-methyloctan-2-yl)thiane 1,1-dioxide (CID 130320648) is 4-(2-methyloctan-2-yl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(2-methyloctan-2-yl)thiane 1,1-dioxide?
The canonical SMILES for 4-(2-methyloctan-2-yl)thiane 1,1-dioxide is CCCCCCC(C)(C)C1CCS(=O)(=O)CC1.
What is the InChIKey of 4-(2-methyloctan-2-yl)thiane 1,1-dioxide?
The InChIKey is ACSDSRKFNDVFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S/c1-4-5-6-7-10-14(2,3)13-8-11-17(15,16)12-9-13/h13H,4-12H2,1-3H3.
What are the key properties of 4-(2-methyloctan-2-yl)thiane 1,1-dioxide?
4-(2-methyloctan-2-yl)thiane 1,1-dioxide has a molecular weight of 260.44 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyloctan-2-yl)thiane 1,1-dioxide is sourced from PubChem (CID 130320648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).