ethane;propyl propanoate;sulfanyloxybenzene

C14H24O3S — CID 145115545

IUPACethane;propyl propanoate;sulfanyloxybenzene
SMILESCC.CCCOC(=O)CC.SOc1ccccc1
InChIInChI=1S/C6H12O2.C6H6OS.C2H6/c1-3-5-8-6(7)4-2;8-7-6-4-2-1-3-5-6;1-2/h3-5H2,1-2H3;1-5,8H;1-2H3
InChIKeyHDQVOMHRRAHTRO-UHFFFAOYSA-N
MW272.41 g/mol
LogP4.29
Rot. Bonds4

About ethane;propyl propanoate;sulfanyloxybenzene

ethane;propyl propanoate;sulfanyloxybenzene (PubChem CID 145115545) has the molecular formula C14H24O3S and a molecular weight of 272.41 g/mol. Its IUPAC name is ethane;propyl propanoate;sulfanyloxybenzene.

Molecular Properties

Compound Nameethane;propyl propanoate;sulfanyloxybenzene
PubChem CID145115545
Molecular FormulaC14H24O3S
Molecular Weight272.41 g/mol
Exact Mass272.14
IUPAC Nameethane;propyl propanoate;sulfanyloxybenzene
SMILESCC.CCCOC(=O)CC.SOc1ccccc1
InChIInChI=1S/C6H12O2.C6H6OS.C2H6/c1-3-5-8-6(7)4-2;8-7-6-4-2-1-3-5-6;1-2/h3-5H2,1-2H3;1-5,8H;1-2H3
InChIKeyHDQVOMHRRAHTRO-UHFFFAOYSA-N
XLogP4.29
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;propyl propanoate;sulfanyloxybenzene 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

propyl 3-phenoxypropanoate
CID 43389568
benzyl propanoate;butyl propanoate
CID 19966788
dipropyl 2-phenoxybutanedioate
CID 139989420
phenyl propanoate
CID 161258381
butyl 2-(2-phenoxyethoxy)acetate
CID 54941982
4-methylphenol;propyl propanoate
CID 174290139
pentyl acetate;phenyl propanoate
CID 174870312
CID 161494205
CID 161494205
acetamide;phenyl propanoate
CID 175120271
propyl (3S)-3-hydroxy-3-phenylpropanoate
CID 102185519
benzyl 4-propanoyloxybutanoate
CID 163613543
ethyl 2-[2-(2-oxo-2-propoxyethyl)phenyl]acetate
CID 140674199

Frequently Asked Questions

What is the IUPAC name of ethane;propyl propanoate;sulfanyloxybenzene?
The IUPAC name of ethane;propyl propanoate;sulfanyloxybenzene (CID 145115545) is ethane;propyl propanoate;sulfanyloxybenzene.
What is the SMILES notation for ethane;propyl propanoate;sulfanyloxybenzene?
The canonical SMILES for ethane;propyl propanoate;sulfanyloxybenzene is CC.CCCOC(=O)CC.SOc1ccccc1.
What is the InChIKey of ethane;propyl propanoate;sulfanyloxybenzene?
The InChIKey is HDQVOMHRRAHTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C6H6OS.C2H6/c1-3-5-8-6(7)4-2;8-7-6-4-2-1-3-5-6;1-2/h3-5H2,1-2H3;1-5,8H;1-2H3.
What are the key properties of ethane;propyl propanoate;sulfanyloxybenzene?
ethane;propyl propanoate;sulfanyloxybenzene has a molecular weight of 272.41 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propyl propanoate;sulfanyloxybenzene is sourced from PubChem (CID 145115545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).