(3S)-N-(fluoromethyl)-2-methyl-5-methylsulfanylpent-1-en-3-amine

C8H16FNS — CID 90047894

IUPAC(3S)-N-(fluoromethyl)-2-methyl-5-methylsulfanylpent-1-en-3-amine
SMILESC=C(C)[C@H](CCSC)NCF
InChIInChI=1S/C8H16FNS/c1-7(2)8(10-6-9)4-5-11-3/h8,10H,1,4-6H2,2-3H3/t8-/m0/s1
InChIKeyNIDNOXDQJUZKJP-QMMMGPOBSA-N
MW177.29 g/mol
LogP2.20
Rot. Bonds6

About (3S)-N-(fluoromethyl)-2-methyl-5-methylsulfanylpent-1-en-3-amine

(3S)-N-(fluoromethyl)-2-methyl-5-methylsulfanylpent-1-en-3-amine (PubChem CID 90047894) has the molecular formula C8H16FNS and a molecular weight of 177.29 g/mol. Its IUPAC name is (3S)-N-(fluoromethyl)-2-methyl-5-methylsulfanylpent-1-en-3-amine.

Molecular Properties

Compound Name(3S)-N-(fluoromethyl)-2-methyl-5-methylsulfanylpent-1-en-3-amine
PubChem CID90047894
Molecular FormulaC8H16FNS
Molecular Weight177.29 g/mol
Exact Mass177.10
IUPAC Name(3S)-N-(fluoromethyl)-2-methyl-5-methylsulfanylpent-1-en-3-amine
SMILESC=C(C)[C@H](CCSC)NCF
InChIInChI=1S/C8H16FNS/c1-7(2)8(10-6-9)4-5-11-3/h8,10H,1,4-6H2,2-3H3/t8-/m0/s1
InChIKeyNIDNOXDQJUZKJP-QMMMGPOBSA-N
XLogP2.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(fluoromethyl)-2-methyl-5-methylsulfanylpent-1-en-3-amine?
The IUPAC name of (3S)-N-(fluoromethyl)-2-methyl-5-methylsulfanylpent-1-en-3-amine (CID 90047894) is (3S)-N-(fluoromethyl)-2-methyl-5-methylsulfanylpent-1-en-3-amine.
What is the SMILES notation for (3S)-N-(fluoromethyl)-2-methyl-5-methylsulfanylpent-1-en-3-amine?
The canonical SMILES for (3S)-N-(fluoromethyl)-2-methyl-5-methylsulfanylpent-1-en-3-amine is C=C(C)[C@H](CCSC)NCF.
What is the InChIKey of (3S)-N-(fluoromethyl)-2-methyl-5-methylsulfanylpent-1-en-3-amine?
The InChIKey is NIDNOXDQJUZKJP-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H16FNS/c1-7(2)8(10-6-9)4-5-11-3/h8,10H,1,4-6H2,2-3H3/t8-/m0/s1.
What are the key properties of (3S)-N-(fluoromethyl)-2-methyl-5-methylsulfanylpent-1-en-3-amine?
(3S)-N-(fluoromethyl)-2-methyl-5-methylsulfanylpent-1-en-3-amine has a molecular weight of 177.29 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(fluoromethyl)-2-methyl-5-methylsulfanylpent-1-en-3-amine is sourced from PubChem (CID 90047894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).