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

C9H19NS — CID 88539134

IUPAC(3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine
SMILESC=C(C)[C@H](CCSC)NCC
InChIInChI=1S/C9H19NS/c1-5-10-9(8(2)3)6-7-11-4/h9-10H,2,5-7H2,1,3-4H3/t9-/m0/s1
InChIKeyLKJSDZZECBHCKQ-VIFPVBQESA-N
MW173.32 g/mol
LogP2.29
Rot. Bonds6

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

(3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine (PubChem CID 88539134) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is (3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine.

Molecular Properties

Compound Name(3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine
PubChem CID88539134
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name(3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine
SMILESC=C(C)[C@H](CCSC)NCC
InChIInChI=1S/C9H19NS/c1-5-10-9(8(2)3)6-7-11-4/h9-10H,2,5-7H2,1,3-4H3/t9-/m0/s1
InChIKeyLKJSDZZECBHCKQ-VIFPVBQESA-N
XLogP2.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.29
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 (3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine?
The IUPAC name of (3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine (CID 88539134) is (3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine.
What is the SMILES notation for (3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine?
The canonical SMILES for (3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine is C=C(C)[C@H](CCSC)NCC.
What is the InChIKey of (3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine?
The InChIKey is LKJSDZZECBHCKQ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H19NS/c1-5-10-9(8(2)3)6-7-11-4/h9-10H,2,5-7H2,1,3-4H3/t9-/m0/s1.
What are the key properties of (3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine?
(3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine has a molecular weight of 173.32 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine is sourced from PubChem (CID 88539134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).