1-propoxy-3-(thian-4-yl)propan-2-one

C11H20O2S — CID 105114940

IUPAC1-propoxy-3-(thian-4-yl)propan-2-one
SMILESCCCOCC(=O)CC1CCSCC1
InChIInChI=1S/C11H20O2S/c1-2-5-13-9-11(12)8-10-3-6-14-7-4-10/h10H,2-9H2,1H3
InChIKeyVPPRSYZDTRBLLD-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.52
Rot. Bonds6

About 1-propoxy-3-(thian-4-yl)propan-2-one

1-propoxy-3-(thian-4-yl)propan-2-one (PubChem CID 105114940) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 1-propoxy-3-(thian-4-yl)propan-2-one.

Molecular Properties

Compound Name1-propoxy-3-(thian-4-yl)propan-2-one
PubChem CID105114940
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name1-propoxy-3-(thian-4-yl)propan-2-one
SMILESCCCOCC(=O)CC1CCSCC1
InChIInChI=1S/C11H20O2S/c1-2-5-13-9-11(12)8-10-3-6-14-7-4-10/h10H,2-9H2,1H3
InChIKeyVPPRSYZDTRBLLD-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propoxy-3-(thian-4-yl)propan-2-one?
The IUPAC name of 1-propoxy-3-(thian-4-yl)propan-2-one (CID 105114940) is 1-propoxy-3-(thian-4-yl)propan-2-one.
What is the SMILES notation for 1-propoxy-3-(thian-4-yl)propan-2-one?
The canonical SMILES for 1-propoxy-3-(thian-4-yl)propan-2-one is CCCOCC(=O)CC1CCSCC1.
What is the InChIKey of 1-propoxy-3-(thian-4-yl)propan-2-one?
The InChIKey is VPPRSYZDTRBLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-2-5-13-9-11(12)8-10-3-6-14-7-4-10/h10H,2-9H2,1H3.
What are the key properties of 1-propoxy-3-(thian-4-yl)propan-2-one?
1-propoxy-3-(thian-4-yl)propan-2-one has a molecular weight of 216.35 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxy-3-(thian-4-yl)propan-2-one is sourced from PubChem (CID 105114940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).