1-tert-butylsulfanylhept-6-en-2-amine

C11H23NS — CID 65132430

IUPAC1-tert-butylsulfanylhept-6-en-2-amine
SMILESC=CCCCC(N)CSC(C)(C)C
InChIInChI=1S/C11H23NS/c1-5-6-7-8-10(12)9-13-11(2,3)4/h5,10H,1,6-9,12H2,2-4H3
InChIKeyWMFSSDQFJAHPBS-UHFFFAOYSA-N
MW201.38 g/mol
LogP3.20
Rot. Bonds6

About 1-tert-butylsulfanylhept-6-en-2-amine

1-tert-butylsulfanylhept-6-en-2-amine (PubChem CID 65132430) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is 1-tert-butylsulfanylhept-6-en-2-amine.

Molecular Properties

Compound Name1-tert-butylsulfanylhept-6-en-2-amine
PubChem CID65132430
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Name1-tert-butylsulfanylhept-6-en-2-amine
SMILESC=CCCCC(N)CSC(C)(C)C
InChIInChI=1S/C11H23NS/c1-5-6-7-8-10(12)9-13-11(2,3)4/h5,10H,1,6-9,12H2,2-4H3
InChIKeyWMFSSDQFJAHPBS-UHFFFAOYSA-N
XLogP3.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 53.20
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 1-tert-butylsulfanylhept-6-en-2-amine?
The IUPAC name of 1-tert-butylsulfanylhept-6-en-2-amine (CID 65132430) is 1-tert-butylsulfanylhept-6-en-2-amine.
What is the SMILES notation for 1-tert-butylsulfanylhept-6-en-2-amine?
The canonical SMILES for 1-tert-butylsulfanylhept-6-en-2-amine is C=CCCCC(N)CSC(C)(C)C.
What is the InChIKey of 1-tert-butylsulfanylhept-6-en-2-amine?
The InChIKey is WMFSSDQFJAHPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS/c1-5-6-7-8-10(12)9-13-11(2,3)4/h5,10H,1,6-9,12H2,2-4H3.
What are the key properties of 1-tert-butylsulfanylhept-6-en-2-amine?
1-tert-butylsulfanylhept-6-en-2-amine has a molecular weight of 201.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanylhept-6-en-2-amine is sourced from PubChem (CID 65132430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).