1-(2-methylpropylsulfanyl)hept-6-en-2-amine

C11H23NS — CID 65134998

IUPAC1-(2-methylpropylsulfanyl)hept-6-en-2-amine
SMILESC=CCCCC(N)CSCC(C)C
InChIInChI=1S/C11H23NS/c1-4-5-6-7-11(12)9-13-8-10(2)3/h4,10-11H,1,5-9,12H2,2-3H3
InChIKeyKSNQYHRGYLLUSV-UHFFFAOYSA-N
MW201.38 g/mol
LogP3.06
Rot. Bonds8

About 1-(2-methylpropylsulfanyl)hept-6-en-2-amine

1-(2-methylpropylsulfanyl)hept-6-en-2-amine (PubChem CID 65134998) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is 1-(2-methylpropylsulfanyl)hept-6-en-2-amine.

Molecular Properties

Compound Name1-(2-methylpropylsulfanyl)hept-6-en-2-amine
PubChem CID65134998
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Name1-(2-methylpropylsulfanyl)hept-6-en-2-amine
SMILESC=CCCCC(N)CSCC(C)C
InChIInChI=1S/C11H23NS/c1-4-5-6-7-11(12)9-13-8-10(2)3/h4,10-11H,1,5-9,12H2,2-3H3
InChIKeyKSNQYHRGYLLUSV-UHFFFAOYSA-N
XLogP3.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 53.06
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-(2-methylpropylsulfanyl)hept-6-en-2-amine?
The IUPAC name of 1-(2-methylpropylsulfanyl)hept-6-en-2-amine (CID 65134998) is 1-(2-methylpropylsulfanyl)hept-6-en-2-amine.
What is the SMILES notation for 1-(2-methylpropylsulfanyl)hept-6-en-2-amine?
The canonical SMILES for 1-(2-methylpropylsulfanyl)hept-6-en-2-amine is C=CCCCC(N)CSCC(C)C.
What is the InChIKey of 1-(2-methylpropylsulfanyl)hept-6-en-2-amine?
The InChIKey is KSNQYHRGYLLUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS/c1-4-5-6-7-11(12)9-13-8-10(2)3/h4,10-11H,1,5-9,12H2,2-3H3.
What are the key properties of 1-(2-methylpropylsulfanyl)hept-6-en-2-amine?
1-(2-methylpropylsulfanyl)hept-6-en-2-amine has a molecular weight of 201.38 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropylsulfanyl)hept-6-en-2-amine is sourced from PubChem (CID 65134998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).