1-(1,1-dioxothian-2-yl)butan-1-ol

C9H18O3S — CID 115780865

IUPAC1-(1,1-dioxothian-2-yl)butan-1-ol
SMILESCCCC(O)C1CCCCS1(=O)=O
InChIInChI=1S/C9H18O3S/c1-2-5-8(10)9-6-3-4-7-13(9,11)12/h8-10H,2-7H2,1H3
InChIKeySABCASINVACUKB-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.11
Rot. Bonds3

About 1-(1,1-dioxothian-2-yl)butan-1-ol

1-(1,1-dioxothian-2-yl)butan-1-ol (PubChem CID 115780865) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)butan-1-ol.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)butan-1-ol
PubChem CID115780865
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name1-(1,1-dioxothian-2-yl)butan-1-ol
SMILESCCCC(O)C1CCCCS1(=O)=O
InChIInChI=1S/C9H18O3S/c1-2-5-8(10)9-6-3-4-7-13(9,11)12/h8-10H,2-7H2,1H3
InChIKeySABCASINVACUKB-UHFFFAOYSA-N
XLogP1.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)butan-1-ol?
The IUPAC name of 1-(1,1-dioxothian-2-yl)butan-1-ol (CID 115780865) is 1-(1,1-dioxothian-2-yl)butan-1-ol.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)butan-1-ol?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)butan-1-ol is CCCC(O)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)butan-1-ol?
The InChIKey is SABCASINVACUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-2-5-8(10)9-6-3-4-7-13(9,11)12/h8-10H,2-7H2,1H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)butan-1-ol?
1-(1,1-dioxothian-2-yl)butan-1-ol has a molecular weight of 206.31 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)butan-1-ol is sourced from PubChem (CID 115780865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).