N-[(2S)-2-ethylsulfanylpropyl]methanimine;prop-1-ene

C9H19NS — CID 142816779

IUPACN-[(2S)-2-ethylsulfanylpropyl]methanimine;prop-1-ene
SMILESC=CC.C=NC[C@H](C)SCC
InChIInChI=1S/C6H13NS.C3H6/c1-4-8-6(2)5-7-3;1-3-2/h6H,3-5H2,1-2H3;3H,1H2,2H3/t6-;/m0./s1
InChIKeyVBCONTRLOBSCQV-RGMNGODLSA-N
MW173.32 g/mol
LogP3.02
Rot. Bonds4

About N-[(2S)-2-ethylsulfanylpropyl]methanimine;prop-1-ene

N-[(2S)-2-ethylsulfanylpropyl]methanimine;prop-1-ene (PubChem CID 142816779) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is N-[(2S)-2-ethylsulfanylpropyl]methanimine;prop-1-ene.

Molecular Properties

Compound NameN-[(2S)-2-ethylsulfanylpropyl]methanimine;prop-1-ene
PubChem CID142816779
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC NameN-[(2S)-2-ethylsulfanylpropyl]methanimine;prop-1-ene
SMILESC=CC.C=NC[C@H](C)SCC
InChIInChI=1S/C6H13NS.C3H6/c1-4-8-6(2)5-7-3;1-3-2/h6H,3-5H2,1-2H3;3H,1H2,2H3/t6-;/m0./s1
InChIKeyVBCONTRLOBSCQV-RGMNGODLSA-N
XLogP3.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-ethylsulfanylpropyl]methanimine;prop-1-ene?
The IUPAC name of N-[(2S)-2-ethylsulfanylpropyl]methanimine;prop-1-ene (CID 142816779) is N-[(2S)-2-ethylsulfanylpropyl]methanimine;prop-1-ene.
What is the SMILES notation for N-[(2S)-2-ethylsulfanylpropyl]methanimine;prop-1-ene?
The canonical SMILES for N-[(2S)-2-ethylsulfanylpropyl]methanimine;prop-1-ene is C=CC.C=NC[C@H](C)SCC.
What is the InChIKey of N-[(2S)-2-ethylsulfanylpropyl]methanimine;prop-1-ene?
The InChIKey is VBCONTRLOBSCQV-RGMNGODLSA-N. The full InChI is InChI=1S/C6H13NS.C3H6/c1-4-8-6(2)5-7-3;1-3-2/h6H,3-5H2,1-2H3;3H,1H2,2H3/t6-;/m0./s1.
What are the key properties of N-[(2S)-2-ethylsulfanylpropyl]methanimine;prop-1-ene?
N-[(2S)-2-ethylsulfanylpropyl]methanimine;prop-1-ene has a molecular weight of 173.32 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-ethylsulfanylpropyl]methanimine;prop-1-ene is sourced from PubChem (CID 142816779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).