3-(3-methoxypropylsulfanyl)-4,4-dimethylpentan-2-amine

C11H25NOS — CID 63857011

IUPAC3-(3-methoxypropylsulfanyl)-4,4-dimethylpentan-2-amine
SMILESCOCCCSC(C(C)N)C(C)(C)C
InChIInChI=1S/C11H25NOS/c1-9(12)10(11(2,3)4)14-8-6-7-13-5/h9-10H,6-8,12H2,1-5H3
InChIKeyQNFAOMVFYVFDHC-UHFFFAOYSA-N
MW219.39 g/mol
LogP2.52
Rot. Bonds6

About 3-(3-methoxypropylsulfanyl)-4,4-dimethylpentan-2-amine

3-(3-methoxypropylsulfanyl)-4,4-dimethylpentan-2-amine (PubChem CID 63857011) has the molecular formula C11H25NOS and a molecular weight of 219.39 g/mol. Its IUPAC name is 3-(3-methoxypropylsulfanyl)-4,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name3-(3-methoxypropylsulfanyl)-4,4-dimethylpentan-2-amine
PubChem CID63857011
Molecular FormulaC11H25NOS
Molecular Weight219.39 g/mol
Exact Mass219.17
IUPAC Name3-(3-methoxypropylsulfanyl)-4,4-dimethylpentan-2-amine
SMILESCOCCCSC(C(C)N)C(C)(C)C
InChIInChI=1S/C11H25NOS/c1-9(12)10(11(2,3)4)14-8-6-7-13-5/h9-10H,6-8,12H2,1-5H3
InChIKeyQNFAOMVFYVFDHC-UHFFFAOYSA-N
XLogP2.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.39
LogP ≤ 52.52
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 3-(3-methoxypropylsulfanyl)-4,4-dimethylpentan-2-amine?
The IUPAC name of 3-(3-methoxypropylsulfanyl)-4,4-dimethylpentan-2-amine (CID 63857011) is 3-(3-methoxypropylsulfanyl)-4,4-dimethylpentan-2-amine.
What is the SMILES notation for 3-(3-methoxypropylsulfanyl)-4,4-dimethylpentan-2-amine?
The canonical SMILES for 3-(3-methoxypropylsulfanyl)-4,4-dimethylpentan-2-amine is COCCCSC(C(C)N)C(C)(C)C.
What is the InChIKey of 3-(3-methoxypropylsulfanyl)-4,4-dimethylpentan-2-amine?
The InChIKey is QNFAOMVFYVFDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NOS/c1-9(12)10(11(2,3)4)14-8-6-7-13-5/h9-10H,6-8,12H2,1-5H3.
What are the key properties of 3-(3-methoxypropylsulfanyl)-4,4-dimethylpentan-2-amine?
3-(3-methoxypropylsulfanyl)-4,4-dimethylpentan-2-amine has a molecular weight of 219.39 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylsulfanyl)-4,4-dimethylpentan-2-amine is sourced from PubChem (CID 63857011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).