N-[(3S)-3-methylthiiran-2-yl]prop-2-en-1-imine

C6H9NS — CID 163634503

IUPACN-[(3S)-3-methylthiiran-2-yl]prop-2-en-1-imine
SMILESC=CC=NC1S[C@H]1C
InChIInChI=1S/C6H9NS/c1-3-4-7-6-5(2)8-6/h3-6H,1H2,2H3/t5-,6?/m0/s1
InChIKeyHYYLAMCOVDCNGI-ZBHICJROSA-N
MW127.21 g/mol
LogP1.70
Rot. Bonds2

About N-[(3S)-3-methylthiiran-2-yl]prop-2-en-1-imine

N-[(3S)-3-methylthiiran-2-yl]prop-2-en-1-imine (PubChem CID 163634503) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is N-[(3S)-3-methylthiiran-2-yl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-[(3S)-3-methylthiiran-2-yl]prop-2-en-1-imine
PubChem CID163634503
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC NameN-[(3S)-3-methylthiiran-2-yl]prop-2-en-1-imine
SMILESC=CC=NC1S[C@H]1C
InChIInChI=1S/C6H9NS/c1-3-4-7-6-5(2)8-6/h3-6H,1H2,2H3/t5-,6?/m0/s1
InChIKeyHYYLAMCOVDCNGI-ZBHICJROSA-N
XLogP1.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-methylthiiran-2-yl]prop-2-en-1-imine?
The IUPAC name of N-[(3S)-3-methylthiiran-2-yl]prop-2-en-1-imine (CID 163634503) is N-[(3S)-3-methylthiiran-2-yl]prop-2-en-1-imine.
What is the SMILES notation for N-[(3S)-3-methylthiiran-2-yl]prop-2-en-1-imine?
The canonical SMILES for N-[(3S)-3-methylthiiran-2-yl]prop-2-en-1-imine is C=CC=NC1S[C@H]1C.
What is the InChIKey of N-[(3S)-3-methylthiiran-2-yl]prop-2-en-1-imine?
The InChIKey is HYYLAMCOVDCNGI-ZBHICJROSA-N. The full InChI is InChI=1S/C6H9NS/c1-3-4-7-6-5(2)8-6/h3-6H,1H2,2H3/t5-,6?/m0/s1.
What are the key properties of N-[(3S)-3-methylthiiran-2-yl]prop-2-en-1-imine?
N-[(3S)-3-methylthiiran-2-yl]prop-2-en-1-imine has a molecular weight of 127.21 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-methylthiiran-2-yl]prop-2-en-1-imine is sourced from PubChem (CID 163634503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).