(E,2S)-3,3-dimethyl-5-methylsulfanylpent-4-en-2-amine

C8H17NS — CID 134512881

IUPAC(E,2S)-3,3-dimethyl-5-methylsulfanylpent-4-en-2-amine
SMILESCS/C=C/C(C)(C)[C@H](C)N
InChIInChI=1S/C8H17NS/c1-7(9)8(2,3)5-6-10-4/h5-7H,9H2,1-4H3/b6-5+/t7-/m0/s1
InChIKeyJYCFUQMAABGIMR-XPPMVYLVSA-N
MW159.30 g/mol
LogP2.24
Rot. Bonds3

About (E,2S)-3,3-dimethyl-5-methylsulfanylpent-4-en-2-amine

(E,2S)-3,3-dimethyl-5-methylsulfanylpent-4-en-2-amine (PubChem CID 134512881) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is (E,2S)-3,3-dimethyl-5-methylsulfanylpent-4-en-2-amine.

Molecular Properties

Compound Name(E,2S)-3,3-dimethyl-5-methylsulfanylpent-4-en-2-amine
PubChem CID134512881
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name(E,2S)-3,3-dimethyl-5-methylsulfanylpent-4-en-2-amine
SMILESCS/C=C/C(C)(C)[C@H](C)N
InChIInChI=1S/C8H17NS/c1-7(9)8(2,3)5-6-10-4/h5-7H,9H2,1-4H3/b6-5+/t7-/m0/s1
InChIKeyJYCFUQMAABGIMR-XPPMVYLVSA-N
XLogP2.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-3,3-dimethyl-5-methylsulfanylpent-4-en-2-amine?
The IUPAC name of (E,2S)-3,3-dimethyl-5-methylsulfanylpent-4-en-2-amine (CID 134512881) is (E,2S)-3,3-dimethyl-5-methylsulfanylpent-4-en-2-amine.
What is the SMILES notation for (E,2S)-3,3-dimethyl-5-methylsulfanylpent-4-en-2-amine?
The canonical SMILES for (E,2S)-3,3-dimethyl-5-methylsulfanylpent-4-en-2-amine is CS/C=C/C(C)(C)[C@H](C)N.
What is the InChIKey of (E,2S)-3,3-dimethyl-5-methylsulfanylpent-4-en-2-amine?
The InChIKey is JYCFUQMAABGIMR-XPPMVYLVSA-N. The full InChI is InChI=1S/C8H17NS/c1-7(9)8(2,3)5-6-10-4/h5-7H,9H2,1-4H3/b6-5+/t7-/m0/s1.
What are the key properties of (E,2S)-3,3-dimethyl-5-methylsulfanylpent-4-en-2-amine?
(E,2S)-3,3-dimethyl-5-methylsulfanylpent-4-en-2-amine has a molecular weight of 159.30 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-3,3-dimethyl-5-methylsulfanylpent-4-en-2-amine is sourced from PubChem (CID 134512881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).