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

C9H16O2S — CID 105115093

IUPAC1-methoxy-3-(thian-4-yl)propan-2-one
SMILESCOCC(=O)CC1CCSCC1
InChIInChI=1S/C9H16O2S/c1-11-7-9(10)6-8-2-4-12-5-3-8/h8H,2-7H2,1H3
InChIKeyRPOYZYRCOHNUNK-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.74
Rot. Bonds4

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

1-methoxy-3-(thian-4-yl)propan-2-one (PubChem CID 105115093) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 1-methoxy-3-(thian-4-yl)propan-2-one.

Molecular Properties

Compound Name1-methoxy-3-(thian-4-yl)propan-2-one
PubChem CID105115093
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name1-methoxy-3-(thian-4-yl)propan-2-one
SMILESCOCC(=O)CC1CCSCC1
InChIInChI=1S/C9H16O2S/c1-11-7-9(10)6-8-2-4-12-5-3-8/h8H,2-7H2,1H3
InChIKeyRPOYZYRCOHNUNK-UHFFFAOYSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(thian-4-yl)propan-2-one?
The IUPAC name of 1-methoxy-3-(thian-4-yl)propan-2-one (CID 105115093) is 1-methoxy-3-(thian-4-yl)propan-2-one.
What is the SMILES notation for 1-methoxy-3-(thian-4-yl)propan-2-one?
The canonical SMILES for 1-methoxy-3-(thian-4-yl)propan-2-one is COCC(=O)CC1CCSCC1.
What is the InChIKey of 1-methoxy-3-(thian-4-yl)propan-2-one?
The InChIKey is RPOYZYRCOHNUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-11-7-9(10)6-8-2-4-12-5-3-8/h8H,2-7H2,1H3.
What are the key properties of 1-methoxy-3-(thian-4-yl)propan-2-one?
1-methoxy-3-(thian-4-yl)propan-2-one has a molecular weight of 188.29 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(thian-4-yl)propan-2-one is sourced from PubChem (CID 105115093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).