3-(3,3-dimethylbutylsulfanyl)-2-methylpropan-1-amine

C10H23NS — CID 66225396

IUPAC3-(3,3-dimethylbutylsulfanyl)-2-methylpropan-1-amine
SMILESCC(CN)CSCCC(C)(C)C
InChIInChI=1S/C10H23NS/c1-9(7-11)8-12-6-5-10(2,3)4/h9H,5-8,11H2,1-4H3
InChIKeyIWYHOFWDZYCLOH-UHFFFAOYSA-N
MW189.37 g/mol
LogP2.75
Rot. Bonds5

About 3-(3,3-dimethylbutylsulfanyl)-2-methylpropan-1-amine

3-(3,3-dimethylbutylsulfanyl)-2-methylpropan-1-amine (PubChem CID 66225396) has the molecular formula C10H23NS and a molecular weight of 189.37 g/mol. Its IUPAC name is 3-(3,3-dimethylbutylsulfanyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-(3,3-dimethylbutylsulfanyl)-2-methylpropan-1-amine
PubChem CID66225396
Molecular FormulaC10H23NS
Molecular Weight189.37 g/mol
Exact Mass189.16
IUPAC Name3-(3,3-dimethylbutylsulfanyl)-2-methylpropan-1-amine
SMILESCC(CN)CSCCC(C)(C)C
InChIInChI=1S/C10H23NS/c1-9(7-11)8-12-6-5-10(2,3)4/h9H,5-8,11H2,1-4H3
InChIKeyIWYHOFWDZYCLOH-UHFFFAOYSA-N
XLogP2.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3,3-dimethylbutylsulfanyl)-2-methylpropan-1-amine?
The IUPAC name of 3-(3,3-dimethylbutylsulfanyl)-2-methylpropan-1-amine (CID 66225396) is 3-(3,3-dimethylbutylsulfanyl)-2-methylpropan-1-amine.
What is the SMILES notation for 3-(3,3-dimethylbutylsulfanyl)-2-methylpropan-1-amine?
The canonical SMILES for 3-(3,3-dimethylbutylsulfanyl)-2-methylpropan-1-amine is CC(CN)CSCCC(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutylsulfanyl)-2-methylpropan-1-amine?
The InChIKey is IWYHOFWDZYCLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NS/c1-9(7-11)8-12-6-5-10(2,3)4/h9H,5-8,11H2,1-4H3.
What are the key properties of 3-(3,3-dimethylbutylsulfanyl)-2-methylpropan-1-amine?
3-(3,3-dimethylbutylsulfanyl)-2-methylpropan-1-amine has a molecular weight of 189.37 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutylsulfanyl)-2-methylpropan-1-amine is sourced from PubChem (CID 66225396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).