3-(1,3-dithian-2-yl)pentan-2-amine

C9H19NS2 — CID 123318442

IUPAC3-(1,3-dithian-2-yl)pentan-2-amine
SMILESCCC(C(C)N)C1SCCCS1
InChIInChI=1S/C9H19NS2/c1-3-8(7(2)10)9-11-5-4-6-12-9/h7-9H,3-6,10H2,1-2H3
InChIKeyHFRKKMBRWCFDJY-UHFFFAOYSA-N
MW205.39 g/mol
LogP2.56
Rot. Bonds3

About 3-(1,3-dithian-2-yl)pentan-2-amine

3-(1,3-dithian-2-yl)pentan-2-amine (PubChem CID 123318442) has the molecular formula C9H19NS2 and a molecular weight of 205.39 g/mol. Its IUPAC name is 3-(1,3-dithian-2-yl)pentan-2-amine.

Molecular Properties

Compound Name3-(1,3-dithian-2-yl)pentan-2-amine
PubChem CID123318442
Molecular FormulaC9H19NS2
Molecular Weight205.39 g/mol
Exact Mass205.10
IUPAC Name3-(1,3-dithian-2-yl)pentan-2-amine
SMILESCCC(C(C)N)C1SCCCS1
InChIInChI=1S/C9H19NS2/c1-3-8(7(2)10)9-11-5-4-6-12-9/h7-9H,3-6,10H2,1-2H3
InChIKeyHFRKKMBRWCFDJY-UHFFFAOYSA-N
XLogP2.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dithian-2-yl)pentan-2-amine?
The IUPAC name of 3-(1,3-dithian-2-yl)pentan-2-amine (CID 123318442) is 3-(1,3-dithian-2-yl)pentan-2-amine.
What is the SMILES notation for 3-(1,3-dithian-2-yl)pentan-2-amine?
The canonical SMILES for 3-(1,3-dithian-2-yl)pentan-2-amine is CCC(C(C)N)C1SCCCS1.
What is the InChIKey of 3-(1,3-dithian-2-yl)pentan-2-amine?
The InChIKey is HFRKKMBRWCFDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS2/c1-3-8(7(2)10)9-11-5-4-6-12-9/h7-9H,3-6,10H2,1-2H3.
What are the key properties of 3-(1,3-dithian-2-yl)pentan-2-amine?
3-(1,3-dithian-2-yl)pentan-2-amine has a molecular weight of 205.39 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dithian-2-yl)pentan-2-amine is sourced from PubChem (CID 123318442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).