4-(2-methylpropyl)-1,1-dioxothian-4-ol

C9H18O3S — CID 118216549

IUPAC4-(2-methylpropyl)-1,1-dioxothian-4-ol
SMILESCC(C)CC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C9H18O3S/c1-8(2)7-9(10)3-5-13(11,12)6-4-9/h8,10H,3-7H2,1-2H3
InChIKeyBGNNNHFLNSUIEF-UHFFFAOYSA-N
MW206.31 g/mol
LogP0.97
Rot. Bonds2

About 4-(2-methylpropyl)-1,1-dioxothian-4-ol

4-(2-methylpropyl)-1,1-dioxothian-4-ol (PubChem CID 118216549) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 4-(2-methylpropyl)-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name4-(2-methylpropyl)-1,1-dioxothian-4-ol
PubChem CID118216549
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name4-(2-methylpropyl)-1,1-dioxothian-4-ol
SMILESCC(C)CC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C9H18O3S/c1-8(2)7-9(10)3-5-13(11,12)6-4-9/h8,10H,3-7H2,1-2H3
InChIKeyBGNNNHFLNSUIEF-UHFFFAOYSA-N
XLogP0.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-1,1-dioxothian-4-ol?
The IUPAC name of 4-(2-methylpropyl)-1,1-dioxothian-4-ol (CID 118216549) is 4-(2-methylpropyl)-1,1-dioxothian-4-ol.
What is the SMILES notation for 4-(2-methylpropyl)-1,1-dioxothian-4-ol?
The canonical SMILES for 4-(2-methylpropyl)-1,1-dioxothian-4-ol is CC(C)CC1(O)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(2-methylpropyl)-1,1-dioxothian-4-ol?
The InChIKey is BGNNNHFLNSUIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-8(2)7-9(10)3-5-13(11,12)6-4-9/h8,10H,3-7H2,1-2H3.
What are the key properties of 4-(2-methylpropyl)-1,1-dioxothian-4-ol?
4-(2-methylpropyl)-1,1-dioxothian-4-ol has a molecular weight of 206.31 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-1,1-dioxothian-4-ol is sourced from PubChem (CID 118216549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).