1-(3-aminothian-4-yl)propan-2-one

C8H15NOS — CID 115014220

IUPAC1-(3-aminothian-4-yl)propan-2-one
SMILESCC(=O)CC1CCSCC1N
InChIInChI=1S/C8H15NOS/c1-6(10)4-7-2-3-11-5-8(7)9/h7-8H,2-5,9H2,1H3
InChIKeyBYWLKNGRIRPSMD-UHFFFAOYSA-N
MW173.28 g/mol
LogP1.05
Rot. Bonds2

About 1-(3-aminothian-4-yl)propan-2-one

1-(3-aminothian-4-yl)propan-2-one (PubChem CID 115014220) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 1-(3-aminothian-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-aminothian-4-yl)propan-2-one
PubChem CID115014220
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name1-(3-aminothian-4-yl)propan-2-one
SMILESCC(=O)CC1CCSCC1N
InChIInChI=1S/C8H15NOS/c1-6(10)4-7-2-3-11-5-8(7)9/h7-8H,2-5,9H2,1H3
InChIKeyBYWLKNGRIRPSMD-UHFFFAOYSA-N
XLogP1.05
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminothian-4-yl)propan-2-one?
The IUPAC name of 1-(3-aminothian-4-yl)propan-2-one (CID 115014220) is 1-(3-aminothian-4-yl)propan-2-one.
What is the SMILES notation for 1-(3-aminothian-4-yl)propan-2-one?
The canonical SMILES for 1-(3-aminothian-4-yl)propan-2-one is CC(=O)CC1CCSCC1N.
What is the InChIKey of 1-(3-aminothian-4-yl)propan-2-one?
The InChIKey is BYWLKNGRIRPSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-6(10)4-7-2-3-11-5-8(7)9/h7-8H,2-5,9H2,1H3.
What are the key properties of 1-(3-aminothian-4-yl)propan-2-one?
1-(3-aminothian-4-yl)propan-2-one has a molecular weight of 173.28 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminothian-4-yl)propan-2-one is sourced from PubChem (CID 115014220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).