4-(3-methoxypropylsulfanyl)-5,5-dimethylhexan-3-amine

C12H27NOS — CID 63855548

IUPAC4-(3-methoxypropylsulfanyl)-5,5-dimethylhexan-3-amine
SMILESCCC(N)C(SCCCOC)C(C)(C)C
InChIInChI=1S/C12H27NOS/c1-6-10(13)11(12(2,3)4)15-9-7-8-14-5/h10-11H,6-9,13H2,1-5H3
InChIKeyMSTIBBWTDIACLQ-UHFFFAOYSA-N
MW233.42 g/mol
LogP2.91
Rot. Bonds7

About 4-(3-methoxypropylsulfanyl)-5,5-dimethylhexan-3-amine

4-(3-methoxypropylsulfanyl)-5,5-dimethylhexan-3-amine (PubChem CID 63855548) has the molecular formula C12H27NOS and a molecular weight of 233.42 g/mol. Its IUPAC name is 4-(3-methoxypropylsulfanyl)-5,5-dimethylhexan-3-amine.

Molecular Properties

Compound Name4-(3-methoxypropylsulfanyl)-5,5-dimethylhexan-3-amine
PubChem CID63855548
Molecular FormulaC12H27NOS
Molecular Weight233.42 g/mol
Exact Mass233.18
IUPAC Name4-(3-methoxypropylsulfanyl)-5,5-dimethylhexan-3-amine
SMILESCCC(N)C(SCCCOC)C(C)(C)C
InChIInChI=1S/C12H27NOS/c1-6-10(13)11(12(2,3)4)15-9-7-8-14-5/h10-11H,6-9,13H2,1-5H3
InChIKeyMSTIBBWTDIACLQ-UHFFFAOYSA-N
XLogP2.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.42
LogP ≤ 52.91
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-(3-methoxypropylsulfanyl)-5,5-dimethylhexan-3-amine?
The IUPAC name of 4-(3-methoxypropylsulfanyl)-5,5-dimethylhexan-3-amine (CID 63855548) is 4-(3-methoxypropylsulfanyl)-5,5-dimethylhexan-3-amine.
What is the SMILES notation for 4-(3-methoxypropylsulfanyl)-5,5-dimethylhexan-3-amine?
The canonical SMILES for 4-(3-methoxypropylsulfanyl)-5,5-dimethylhexan-3-amine is CCC(N)C(SCCCOC)C(C)(C)C.
What is the InChIKey of 4-(3-methoxypropylsulfanyl)-5,5-dimethylhexan-3-amine?
The InChIKey is MSTIBBWTDIACLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS/c1-6-10(13)11(12(2,3)4)15-9-7-8-14-5/h10-11H,6-9,13H2,1-5H3.
What are the key properties of 4-(3-methoxypropylsulfanyl)-5,5-dimethylhexan-3-amine?
4-(3-methoxypropylsulfanyl)-5,5-dimethylhexan-3-amine has a molecular weight of 233.42 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylsulfanyl)-5,5-dimethylhexan-3-amine is sourced from PubChem (CID 63855548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).