4-(3-methylbutyl)-1,1-dioxothian-4-ol

C10H20O3S — CID 130210877

IUPAC4-(3-methylbutyl)-1,1-dioxothian-4-ol
SMILESCC(C)CCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C10H20O3S/c1-9(2)3-4-10(11)5-7-14(12,13)8-6-10/h9,11H,3-8H2,1-2H3
InChIKeyMJIUIJDNLGANDW-UHFFFAOYSA-N
MW220.33 g/mol
LogP1.36
Rot. Bonds3

About 4-(3-methylbutyl)-1,1-dioxothian-4-ol

4-(3-methylbutyl)-1,1-dioxothian-4-ol (PubChem CID 130210877) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is 4-(3-methylbutyl)-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name4-(3-methylbutyl)-1,1-dioxothian-4-ol
PubChem CID130210877
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name4-(3-methylbutyl)-1,1-dioxothian-4-ol
SMILESCC(C)CCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C10H20O3S/c1-9(2)3-4-10(11)5-7-14(12,13)8-6-10/h9,11H,3-8H2,1-2H3
InChIKeyMJIUIJDNLGANDW-UHFFFAOYSA-N
XLogP1.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-1,1-dioxothian-4-ol?
The IUPAC name of 4-(3-methylbutyl)-1,1-dioxothian-4-ol (CID 130210877) is 4-(3-methylbutyl)-1,1-dioxothian-4-ol.
What is the SMILES notation for 4-(3-methylbutyl)-1,1-dioxothian-4-ol?
The canonical SMILES for 4-(3-methylbutyl)-1,1-dioxothian-4-ol is CC(C)CCC1(O)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(3-methylbutyl)-1,1-dioxothian-4-ol?
The InChIKey is MJIUIJDNLGANDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-9(2)3-4-10(11)5-7-14(12,13)8-6-10/h9,11H,3-8H2,1-2H3.
What are the key properties of 4-(3-methylbutyl)-1,1-dioxothian-4-ol?
4-(3-methylbutyl)-1,1-dioxothian-4-ol has a molecular weight of 220.33 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-1,1-dioxothian-4-ol is sourced from PubChem (CID 130210877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).