ethane;ethanethioic S-acid;N-methylpropan-1-amine;propylbenzene

C17H33NOS — CID 143242771

IUPACethane;ethanethioic S-acid;N-methylpropan-1-amine;propylbenzene
SMILESCC.CC(=O)S.CCCNC.CCCc1ccccc1
InChIInChI=1S/C9H12.C4H11N.C2H4OS.C2H6/c1-2-6-9-7-4-3-5-8-9;1-3-4-5-2;1-2(3)4;1-2/h3-5,7-8H,2,6H2,1H3;5H,3-4H2,1-2H3;1H3,(H,3,4);1-2H3
InChIKeyFKHZXTXDOOVCRF-UHFFFAOYSA-N
MW299.52 g/mol
LogP4.74
Rot. Bonds4

About ethane;ethanethioic S-acid;N-methylpropan-1-amine;propylbenzene

ethane;ethanethioic S-acid;N-methylpropan-1-amine;propylbenzene (PubChem CID 143242771) has the molecular formula C17H33NOS and a molecular weight of 299.52 g/mol. Its IUPAC name is ethane;ethanethioic S-acid;N-methylpropan-1-amine;propylbenzene.

Molecular Properties

Compound Nameethane;ethanethioic S-acid;N-methylpropan-1-amine;propylbenzene
PubChem CID143242771
Molecular FormulaC17H33NOS
Molecular Weight299.52 g/mol
Exact Mass299.23
IUPAC Nameethane;ethanethioic S-acid;N-methylpropan-1-amine;propylbenzene
SMILESCC.CC(=O)S.CCCNC.CCCc1ccccc1
InChIInChI=1S/C9H12.C4H11N.C2H4OS.C2H6/c1-2-6-9-7-4-3-5-8-9;1-3-4-5-2;1-2(3)4;1-2/h3-5,7-8H,2,6H2,1H3;5H,3-4H2,1-2H3;1H3,(H,3,4);1-2H3
InChIKeyFKHZXTXDOOVCRF-UHFFFAOYSA-N
XLogP4.74
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.52
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;ethanethioic S-acid;N-methylpropan-1-amine;propylbenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;ethanethioic S-acid;N-methylpropan-1-amine;propylbenzene?
The IUPAC name of ethane;ethanethioic S-acid;N-methylpropan-1-amine;propylbenzene (CID 143242771) is ethane;ethanethioic S-acid;N-methylpropan-1-amine;propylbenzene.
What is the SMILES notation for ethane;ethanethioic S-acid;N-methylpropan-1-amine;propylbenzene?
The canonical SMILES for ethane;ethanethioic S-acid;N-methylpropan-1-amine;propylbenzene is CC.CC(=O)S.CCCNC.CCCc1ccccc1.
What is the InChIKey of ethane;ethanethioic S-acid;N-methylpropan-1-amine;propylbenzene?
The InChIKey is FKHZXTXDOOVCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C4H11N.C2H4OS.C2H6/c1-2-6-9-7-4-3-5-8-9;1-3-4-5-2;1-2(3)4;1-2/h3-5,7-8H,2,6H2,1H3;5H,3-4H2,1-2H3;1H3,(H,3,4);1-2H3.
What are the key properties of ethane;ethanethioic S-acid;N-methylpropan-1-amine;propylbenzene?
ethane;ethanethioic S-acid;N-methylpropan-1-amine;propylbenzene has a molecular weight of 299.52 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethanethioic S-acid;N-methylpropan-1-amine;propylbenzene is sourced from PubChem (CID 143242771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).