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

C17H35NS — CID 155110002

IUPAC(E)-N-[1-(2,2-dimethylpropylsulfanyl)pentan-3-yl]-2,3,3-trimethylbut-1-en-1-amine
SMILESCCC(CCSCC(C)(C)C)N/C=C(\C)C(C)(C)C
InChIInChI=1S/C17H35NS/c1-9-15(10-11-19-13-16(3,4)5)18-12-14(2)17(6,7)8/h12,15,18H,9-11,13H2,1-8H3/b14-12+
InChIKeyQIRLRGTUOXHNRT-WYMLVPIESA-N
MW285.54 g/mol
LogP5.47
Rot. Bonds7

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

(E)-N-[1-(2,2-dimethylpropylsulfanyl)pentan-3-yl]-2,3,3-trimethylbut-1-en-1-amine (PubChem CID 155110002) has the molecular formula C17H35NS and a molecular weight of 285.54 g/mol. Its IUPAC name is (E)-N-[1-(2,2-dimethylpropylsulfanyl)pentan-3-yl]-2,3,3-trimethylbut-1-en-1-amine.

Molecular Properties

Compound Name(E)-N-[1-(2,2-dimethylpropylsulfanyl)pentan-3-yl]-2,3,3-trimethylbut-1-en-1-amine
PubChem CID155110002
Molecular FormulaC17H35NS
Molecular Weight285.54 g/mol
Exact Mass285.25
IUPAC Name(E)-N-[1-(2,2-dimethylpropylsulfanyl)pentan-3-yl]-2,3,3-trimethylbut-1-en-1-amine
SMILESCCC(CCSCC(C)(C)C)N/C=C(\C)C(C)(C)C
InChIInChI=1S/C17H35NS/c1-9-15(10-11-19-13-16(3,4)5)18-12-14(2)17(6,7)8/h12,15,18H,9-11,13H2,1-8H3/b14-12+
InChIKeyQIRLRGTUOXHNRT-WYMLVPIESA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.54
LogP ≤ 55.47
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-[1-(2,2-dimethylpropylsulfanyl)pentan-3-yl]-2,3,3-trimethylbut-1-en-1-amine?
The IUPAC name of (E)-N-[1-(2,2-dimethylpropylsulfanyl)pentan-3-yl]-2,3,3-trimethylbut-1-en-1-amine (CID 155110002) is (E)-N-[1-(2,2-dimethylpropylsulfanyl)pentan-3-yl]-2,3,3-trimethylbut-1-en-1-amine.
What is the SMILES notation for (E)-N-[1-(2,2-dimethylpropylsulfanyl)pentan-3-yl]-2,3,3-trimethylbut-1-en-1-amine?
The canonical SMILES for (E)-N-[1-(2,2-dimethylpropylsulfanyl)pentan-3-yl]-2,3,3-trimethylbut-1-en-1-amine is CCC(CCSCC(C)(C)C)N/C=C(\C)C(C)(C)C.
What is the InChIKey of (E)-N-[1-(2,2-dimethylpropylsulfanyl)pentan-3-yl]-2,3,3-trimethylbut-1-en-1-amine?
The InChIKey is QIRLRGTUOXHNRT-WYMLVPIESA-N. The full InChI is InChI=1S/C17H35NS/c1-9-15(10-11-19-13-16(3,4)5)18-12-14(2)17(6,7)8/h12,15,18H,9-11,13H2,1-8H3/b14-12+.
What are the key properties of (E)-N-[1-(2,2-dimethylpropylsulfanyl)pentan-3-yl]-2,3,3-trimethylbut-1-en-1-amine?
(E)-N-[1-(2,2-dimethylpropylsulfanyl)pentan-3-yl]-2,3,3-trimethylbut-1-en-1-amine has a molecular weight of 285.54 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(2,2-dimethylpropylsulfanyl)pentan-3-yl]-2,3,3-trimethylbut-1-en-1-amine is sourced from PubChem (CID 155110002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).