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

C9H19NO2S — CID 66234842

IUPAC4-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-amine
SMILESCC(N)CCSCC1CCOCO1
InChIInChI=1S/C9H19NO2S/c1-8(10)3-5-13-6-9-2-4-11-7-12-9/h8-9H,2-7,10H2,1H3
InChIKeyJYSJFDUQUIEZEN-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.22
Rot. Bonds5

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

4-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-amine (PubChem CID 66234842) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 4-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name4-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-amine
PubChem CID66234842
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name4-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-amine
SMILESCC(N)CCSCC1CCOCO1
InChIInChI=1S/C9H19NO2S/c1-8(10)3-5-13-6-9-2-4-11-7-12-9/h8-9H,2-7,10H2,1H3
InChIKeyJYSJFDUQUIEZEN-UHFFFAOYSA-N
XLogP1.22
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-amine?
The IUPAC name of 4-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-amine (CID 66234842) is 4-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-amine.
What is the SMILES notation for 4-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-amine?
The canonical SMILES for 4-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-amine is CC(N)CCSCC1CCOCO1.
What is the InChIKey of 4-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-amine?
The InChIKey is JYSJFDUQUIEZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-8(10)3-5-13-6-9-2-4-11-7-12-9/h8-9H,2-7,10H2,1H3.
What are the key properties of 4-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-amine?
4-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-amine has a molecular weight of 205.32 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxan-4-ylmethylsulfanyl)butan-2-amine is sourced from PubChem (CID 66234842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).