buta-1,3-diene;ethane;methanethiol;N-methylethanimine;propane

C13H31NS — CID 143701348

IUPACbuta-1,3-diene;ethane;methanethiol;N-methylethanimine;propane
SMILESC/C=N/C.C=CC=C.CC.CCC.CS
InChIInChI=1S/C4H6.C3H7N.C3H8.C2H6.CH4S/c2*1-3-4-2;1-3-2;2*1-2/h3-4H,1-2H2;3H,1-2H3;3H2,1-2H3;1-2H3;2H,1H3/b;4-3+;;;
InChIKeyCROVRSUBCYOLHH-COMVAPIWSA-N
MW233.46 g/mol
LogP5.05
Rot. Bonds1

About buta-1,3-diene;ethane;methanethiol;N-methylethanimine;propane

buta-1,3-diene;ethane;methanethiol;N-methylethanimine;propane (PubChem CID 143701348) has the molecular formula C13H31NS and a molecular weight of 233.46 g/mol. Its IUPAC name is buta-1,3-diene;ethane;methanethiol;N-methylethanimine;propane.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;methanethiol;N-methylethanimine;propane
PubChem CID143701348
Molecular FormulaC13H31NS
Molecular Weight233.46 g/mol
Exact Mass233.22
IUPAC Namebuta-1,3-diene;ethane;methanethiol;N-methylethanimine;propane
SMILESC/C=N/C.C=CC=C.CC.CCC.CS
InChIInChI=1S/C4H6.C3H7N.C3H8.C2H6.CH4S/c2*1-3-4-2;1-3-2;2*1-2/h3-4H,1-2H2;3H,1-2H3;3H2,1-2H3;1-2H3;2H,1H3/b;4-3+;;;
InChIKeyCROVRSUBCYOLHH-COMVAPIWSA-N
XLogP5.05
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500233.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze buta-1,3-diene;ethane;methanethiol;N-methylethanimine;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;N-ethylethanimine;propane;prop-1-ene
CID 141781167
buta-1,3-diene;ethane;N-methylpropan-1-imine
CID 142167674
buta-1,3-diene;ethane;N-ethylprop-2-en-1-imine;propane
CID 143338959
buta-1,3-diene;ethane;N-prop-2-enylethanimine
CID 143372803
buta-1,3-diene;ethane;N-methylethanimine
CID 143431642
buta-1,3-diene;ethane;N-methylethanimine
CID 143701286
buta-1,3-diene;ethane;N-methylethanimine
CID 143701315
ethane;methanethione;(Z)-N-methylbut-2-en-1-imine
CID 144519315
ethane;N-methylethanimine;prop-1-ene
CID 169218081

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;methanethiol;N-methylethanimine;propane?
The IUPAC name of buta-1,3-diene;ethane;methanethiol;N-methylethanimine;propane (CID 143701348) is buta-1,3-diene;ethane;methanethiol;N-methylethanimine;propane.
What is the SMILES notation for buta-1,3-diene;ethane;methanethiol;N-methylethanimine;propane?
The canonical SMILES for buta-1,3-diene;ethane;methanethiol;N-methylethanimine;propane is C/C=N/C.C=CC=C.CC.CCC.CS.
What is the InChIKey of buta-1,3-diene;ethane;methanethiol;N-methylethanimine;propane?
The InChIKey is CROVRSUBCYOLHH-COMVAPIWSA-N. The full InChI is InChI=1S/C4H6.C3H7N.C3H8.C2H6.CH4S/c2*1-3-4-2;1-3-2;2*1-2/h3-4H,1-2H2;3H,1-2H3;3H2,1-2H3;1-2H3;2H,1H3/b;4-3+;;;.
What are the key properties of buta-1,3-diene;ethane;methanethiol;N-methylethanimine;propane?
buta-1,3-diene;ethane;methanethiol;N-methylethanimine;propane has a molecular weight of 233.46 g/mol, XLogP of 5.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;methanethiol;N-methylethanimine;propane is sourced from PubChem (CID 143701348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).