4-methoxy-1-(thian-2-yl)butan-1-amine

C10H21NOS — CID 114856664

IUPAC4-methoxy-1-(thian-2-yl)butan-1-amine
SMILESCOCCCC(N)C1CCCCS1
InChIInChI=1S/C10H21NOS/c1-12-7-4-5-9(11)10-6-2-3-8-13-10/h9-10H,2-8,11H2,1H3
InChIKeyFGEKFBKNPCYTSH-UHFFFAOYSA-N
MW203.35 g/mol
LogP2.03
Rot. Bonds5

About 4-methoxy-1-(thian-2-yl)butan-1-amine

4-methoxy-1-(thian-2-yl)butan-1-amine (PubChem CID 114856664) has the molecular formula C10H21NOS and a molecular weight of 203.35 g/mol. Its IUPAC name is 4-methoxy-1-(thian-2-yl)butan-1-amine.

Molecular Properties

Compound Name4-methoxy-1-(thian-2-yl)butan-1-amine
PubChem CID114856664
Molecular FormulaC10H21NOS
Molecular Weight203.35 g/mol
Exact Mass203.13
IUPAC Name4-methoxy-1-(thian-2-yl)butan-1-amine
SMILESCOCCCC(N)C1CCCCS1
InChIInChI=1S/C10H21NOS/c1-12-7-4-5-9(11)10-6-2-3-8-13-10/h9-10H,2-8,11H2,1H3
InChIKeyFGEKFBKNPCYTSH-UHFFFAOYSA-N
XLogP2.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxy-1-(thian-2-yl)butan-1-amine?
The IUPAC name of 4-methoxy-1-(thian-2-yl)butan-1-amine (CID 114856664) is 4-methoxy-1-(thian-2-yl)butan-1-amine.
What is the SMILES notation for 4-methoxy-1-(thian-2-yl)butan-1-amine?
The canonical SMILES for 4-methoxy-1-(thian-2-yl)butan-1-amine is COCCCC(N)C1CCCCS1.
What is the InChIKey of 4-methoxy-1-(thian-2-yl)butan-1-amine?
The InChIKey is FGEKFBKNPCYTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NOS/c1-12-7-4-5-9(11)10-6-2-3-8-13-10/h9-10H,2-8,11H2,1H3.
What are the key properties of 4-methoxy-1-(thian-2-yl)butan-1-amine?
4-methoxy-1-(thian-2-yl)butan-1-amine has a molecular weight of 203.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(thian-2-yl)butan-1-amine is sourced from PubChem (CID 114856664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).