3-tert-butylsulfanylpropan-1-amine

C7H17NS — CID 22660299

IUPAC3-tert-butylsulfanylpropan-1-amine
SMILESCC(C)(C)SCCCN
InChIInChI=1S/C7H17NS/c1-7(2,3)9-6-4-5-8/h4-6,8H2,1-3H3
InChIKeyDPMIZFQAWFDXFM-UHFFFAOYSA-N
MW147.29 g/mol
LogP1.87
Rot. Bonds3

About 3-tert-butylsulfanylpropan-1-amine

3-tert-butylsulfanylpropan-1-amine (PubChem CID 22660299) has the molecular formula C7H17NS and a molecular weight of 147.29 g/mol. Its IUPAC name is 3-tert-butylsulfanylpropan-1-amine.

Molecular Properties

Compound Name3-tert-butylsulfanylpropan-1-amine
PubChem CID22660299
Molecular FormulaC7H17NS
Molecular Weight147.29 g/mol
Exact Mass147.11
IUPAC Name3-tert-butylsulfanylpropan-1-amine
SMILESCC(C)(C)SCCCN
InChIInChI=1S/C7H17NS/c1-7(2,3)9-6-4-5-8/h4-6,8H2,1-3H3
InChIKeyDPMIZFQAWFDXFM-UHFFFAOYSA-N
XLogP1.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.29
LogP ≤ 51.87
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-tert-butylsulfanylpropan-1-amine?
The IUPAC name of 3-tert-butylsulfanylpropan-1-amine (CID 22660299) is 3-tert-butylsulfanylpropan-1-amine.
What is the SMILES notation for 3-tert-butylsulfanylpropan-1-amine?
The canonical SMILES for 3-tert-butylsulfanylpropan-1-amine is CC(C)(C)SCCCN.
What is the InChIKey of 3-tert-butylsulfanylpropan-1-amine?
The InChIKey is DPMIZFQAWFDXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NS/c1-7(2,3)9-6-4-5-8/h4-6,8H2,1-3H3.
What are the key properties of 3-tert-butylsulfanylpropan-1-amine?
3-tert-butylsulfanylpropan-1-amine has a molecular weight of 147.29 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanylpropan-1-amine is sourced from PubChem (CID 22660299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).