3-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-ol

C9H18O3S — CID 103705772

IUPAC3-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-ol
SMILESCC(O)C(C)SCC1CCOCO1
InChIInChI=1S/C9H18O3S/c1-7(10)8(2)13-5-9-3-4-11-6-12-9/h7-10H,3-6H2,1-2H3
InChIKeyICJMJGXMPMPXBP-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.25
Rot. Bonds4

About 3-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-ol

3-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-ol (PubChem CID 103705772) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-ol.

Molecular Properties

Compound Name3-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-ol
PubChem CID103705772
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name3-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-ol
SMILESCC(O)C(C)SCC1CCOCO1
InChIInChI=1S/C9H18O3S/c1-7(10)8(2)13-5-9-3-4-11-6-12-9/h7-10H,3-6H2,1-2H3
InChIKeyICJMJGXMPMPXBP-UHFFFAOYSA-N
XLogP1.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-ol?
The IUPAC name of 3-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-ol (CID 103705772) is 3-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-ol.
What is the SMILES notation for 3-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-ol?
The canonical SMILES for 3-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-ol is CC(O)C(C)SCC1CCOCO1.
What is the InChIKey of 3-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-ol?
The InChIKey is ICJMJGXMPMPXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-7(10)8(2)13-5-9-3-4-11-6-12-9/h7-10H,3-6H2,1-2H3.
What are the key properties of 3-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-ol?
3-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-ol has a molecular weight of 206.31 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-ol is sourced from PubChem (CID 103705772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).