1-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbut-3-en-2-amine

C13H25NS — CID 166808581

IUPAC1-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbut-3-en-2-amine
SMILESC=CC(CSCC(=C)C(C)C)NC(C)C
InChIInChI=1S/C13H25NS/c1-7-13(14-11(4)5)9-15-8-12(6)10(2)3/h7,10-11,13-14H,1,6,8-9H2,2-5H3
InChIKeyILJYQMKIWVWLPV-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.48
Rot. Bonds8

About 1-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbut-3-en-2-amine

1-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbut-3-en-2-amine (PubChem CID 166808581) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is 1-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbut-3-en-2-amine.

Molecular Properties

Compound Name1-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbut-3-en-2-amine
PubChem CID166808581
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name1-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbut-3-en-2-amine
SMILESC=CC(CSCC(=C)C(C)C)NC(C)C
InChIInChI=1S/C13H25NS/c1-7-13(14-11(4)5)9-15-8-12(6)10(2)3/h7,10-11,13-14H,1,6,8-9H2,2-5H3
InChIKeyILJYQMKIWVWLPV-UHFFFAOYSA-N
XLogP3.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbut-3-en-2-amine?
The IUPAC name of 1-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbut-3-en-2-amine (CID 166808581) is 1-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbut-3-en-2-amine.
What is the SMILES notation for 1-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbut-3-en-2-amine?
The canonical SMILES for 1-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbut-3-en-2-amine is C=CC(CSCC(=C)C(C)C)NC(C)C.
What is the InChIKey of 1-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbut-3-en-2-amine?
The InChIKey is ILJYQMKIWVWLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-7-13(14-11(4)5)9-15-8-12(6)10(2)3/h7,10-11,13-14H,1,6,8-9H2,2-5H3.
What are the key properties of 1-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbut-3-en-2-amine?
1-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbut-3-en-2-amine has a molecular weight of 227.42 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-methylidenebutyl)sulfanyl-N-propan-2-ylbut-3-en-2-amine is sourced from PubChem (CID 166808581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).