2-butylsulfanyl-N-prop-2-enylpropan-1-amine

C10H21NS — CID 62577844

IUPAC2-butylsulfanyl-N-prop-2-enylpropan-1-amine
SMILESC=CCNCC(C)SCCCC
InChIInChI=1S/C10H21NS/c1-4-6-8-12-10(3)9-11-7-5-2/h5,10-11H,2,4,6-9H2,1,3H3
InChIKeyWRQYIGWLDLNJAZ-UHFFFAOYSA-N
MW187.35 g/mol
LogP2.68
Rot. Bonds8

About 2-butylsulfanyl-N-prop-2-enylpropan-1-amine

2-butylsulfanyl-N-prop-2-enylpropan-1-amine (PubChem CID 62577844) has the molecular formula C10H21NS and a molecular weight of 187.35 g/mol. Its IUPAC name is 2-butylsulfanyl-N-prop-2-enylpropan-1-amine.

Molecular Properties

Compound Name2-butylsulfanyl-N-prop-2-enylpropan-1-amine
PubChem CID62577844
Molecular FormulaC10H21NS
Molecular Weight187.35 g/mol
Exact Mass187.14
IUPAC Name2-butylsulfanyl-N-prop-2-enylpropan-1-amine
SMILESC=CCNCC(C)SCCCC
InChIInChI=1S/C10H21NS/c1-4-6-8-12-10(3)9-11-7-5-2/h5,10-11H,2,4,6-9H2,1,3H3
InChIKeyWRQYIGWLDLNJAZ-UHFFFAOYSA-N
XLogP2.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-prop-2-enylpropan-1-amine?
The IUPAC name of 2-butylsulfanyl-N-prop-2-enylpropan-1-amine (CID 62577844) is 2-butylsulfanyl-N-prop-2-enylpropan-1-amine.
What is the SMILES notation for 2-butylsulfanyl-N-prop-2-enylpropan-1-amine?
The canonical SMILES for 2-butylsulfanyl-N-prop-2-enylpropan-1-amine is C=CCNCC(C)SCCCC.
What is the InChIKey of 2-butylsulfanyl-N-prop-2-enylpropan-1-amine?
The InChIKey is WRQYIGWLDLNJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS/c1-4-6-8-12-10(3)9-11-7-5-2/h5,10-11H,2,4,6-9H2,1,3H3.
What are the key properties of 2-butylsulfanyl-N-prop-2-enylpropan-1-amine?
2-butylsulfanyl-N-prop-2-enylpropan-1-amine has a molecular weight of 187.35 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-prop-2-enylpropan-1-amine is sourced from PubChem (CID 62577844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).