4-methylsulfanyl-1-pentoxypentan-3-amine

C11H25NOS — CID 87782162

IUPAC4-methylsulfanyl-1-pentoxypentan-3-amine
SMILESCCCCCOCCC(N)C(C)SC
InChIInChI=1S/C11H25NOS/c1-4-5-6-8-13-9-7-11(12)10(2)14-3/h10-11H,4-9,12H2,1-3H3
InChIKeyBWYCAPYALGOMGU-UHFFFAOYSA-N
MW219.39 g/mol
LogP2.66
Rot. Bonds9

About 4-methylsulfanyl-1-pentoxypentan-3-amine

4-methylsulfanyl-1-pentoxypentan-3-amine (PubChem CID 87782162) has the molecular formula C11H25NOS and a molecular weight of 219.39 g/mol. Its IUPAC name is 4-methylsulfanyl-1-pentoxypentan-3-amine.

Molecular Properties

Compound Name4-methylsulfanyl-1-pentoxypentan-3-amine
PubChem CID87782162
Molecular FormulaC11H25NOS
Molecular Weight219.39 g/mol
Exact Mass219.17
IUPAC Name4-methylsulfanyl-1-pentoxypentan-3-amine
SMILESCCCCCOCCC(N)C(C)SC
InChIInChI=1S/C11H25NOS/c1-4-5-6-8-13-9-7-11(12)10(2)14-3/h10-11H,4-9,12H2,1-3H3
InChIKeyBWYCAPYALGOMGU-UHFFFAOYSA-N
XLogP2.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.39
LogP ≤ 52.66
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-methylsulfanyl-1-pentoxypentan-3-amine?
The IUPAC name of 4-methylsulfanyl-1-pentoxypentan-3-amine (CID 87782162) is 4-methylsulfanyl-1-pentoxypentan-3-amine.
What is the SMILES notation for 4-methylsulfanyl-1-pentoxypentan-3-amine?
The canonical SMILES for 4-methylsulfanyl-1-pentoxypentan-3-amine is CCCCCOCCC(N)C(C)SC.
What is the InChIKey of 4-methylsulfanyl-1-pentoxypentan-3-amine?
The InChIKey is BWYCAPYALGOMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NOS/c1-4-5-6-8-13-9-7-11(12)10(2)14-3/h10-11H,4-9,12H2,1-3H3.
What are the key properties of 4-methylsulfanyl-1-pentoxypentan-3-amine?
4-methylsulfanyl-1-pentoxypentan-3-amine has a molecular weight of 219.39 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-pentoxypentan-3-amine is sourced from PubChem (CID 87782162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).