(E)-N-[3-(2,2-dimethylpropylsulfanyl)propyl]-2,3,3-trimethylbut-1-en-1-amine

C15H31NS — CID 138623006

IUPAC(E)-N-[3-(2,2-dimethylpropylsulfanyl)propyl]-2,3,3-trimethylbut-1-en-1-amine
SMILESC/C(=C\NCCCSCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H31NS/c1-13(15(5,6)7)11-16-9-8-10-17-12-14(2,3)4/h11,16H,8-10,12H2,1-7H3/b13-11+
InChIKeyALJQHYDANJBKSR-ACCUITESSA-N
MW257.49 g/mol
LogP4.70
Rot. Bonds6

About (E)-N-[3-(2,2-dimethylpropylsulfanyl)propyl]-2,3,3-trimethylbut-1-en-1-amine

(E)-N-[3-(2,2-dimethylpropylsulfanyl)propyl]-2,3,3-trimethylbut-1-en-1-amine (PubChem CID 138623006) has the molecular formula C15H31NS and a molecular weight of 257.49 g/mol. Its IUPAC name is (E)-N-[3-(2,2-dimethylpropylsulfanyl)propyl]-2,3,3-trimethylbut-1-en-1-amine.

Molecular Properties

Compound Name(E)-N-[3-(2,2-dimethylpropylsulfanyl)propyl]-2,3,3-trimethylbut-1-en-1-amine
PubChem CID138623006
Molecular FormulaC15H31NS
Molecular Weight257.49 g/mol
Exact Mass257.22
IUPAC Name(E)-N-[3-(2,2-dimethylpropylsulfanyl)propyl]-2,3,3-trimethylbut-1-en-1-amine
SMILESC/C(=C\NCCCSCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H31NS/c1-13(15(5,6)7)11-16-9-8-10-17-12-14(2,3)4/h11,16H,8-10,12H2,1-7H3/b13-11+
InChIKeyALJQHYDANJBKSR-ACCUITESSA-N
XLogP4.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.49
LogP ≤ 54.70
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 (E)-N-[3-(2,2-dimethylpropylsulfanyl)propyl]-2,3,3-trimethylbut-1-en-1-amine?
The IUPAC name of (E)-N-[3-(2,2-dimethylpropylsulfanyl)propyl]-2,3,3-trimethylbut-1-en-1-amine (CID 138623006) is (E)-N-[3-(2,2-dimethylpropylsulfanyl)propyl]-2,3,3-trimethylbut-1-en-1-amine.
What is the SMILES notation for (E)-N-[3-(2,2-dimethylpropylsulfanyl)propyl]-2,3,3-trimethylbut-1-en-1-amine?
The canonical SMILES for (E)-N-[3-(2,2-dimethylpropylsulfanyl)propyl]-2,3,3-trimethylbut-1-en-1-amine is C/C(=C\NCCCSCC(C)(C)C)C(C)(C)C.
What is the InChIKey of (E)-N-[3-(2,2-dimethylpropylsulfanyl)propyl]-2,3,3-trimethylbut-1-en-1-amine?
The InChIKey is ALJQHYDANJBKSR-ACCUITESSA-N. The full InChI is InChI=1S/C15H31NS/c1-13(15(5,6)7)11-16-9-8-10-17-12-14(2,3)4/h11,16H,8-10,12H2,1-7H3/b13-11+.
What are the key properties of (E)-N-[3-(2,2-dimethylpropylsulfanyl)propyl]-2,3,3-trimethylbut-1-en-1-amine?
(E)-N-[3-(2,2-dimethylpropylsulfanyl)propyl]-2,3,3-trimethylbut-1-en-1-amine has a molecular weight of 257.49 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(2,2-dimethylpropylsulfanyl)propyl]-2,3,3-trimethylbut-1-en-1-amine is sourced from PubChem (CID 138623006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).