1-(3-chloro-2-fluorophenyl)-3-(thian-4-yl)propan-2-one

C14H16ClFOS — CID 102865514

IUPAC1-(3-chloro-2-fluorophenyl)-3-(thian-4-yl)propan-2-one
SMILESO=C(Cc1cccc(Cl)c1F)CC1CCSCC1
InChIInChI=1S/C14H16ClFOS/c15-13-3-1-2-11(14(13)16)9-12(17)8-10-4-6-18-7-5-10/h1-3,10H,4-9H2
InChIKeyZYDQCPLNBLOXTD-UHFFFAOYSA-N
MW286.80 g/mol
LogP4.12
Rot. Bonds4

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

1-(3-chloro-2-fluorophenyl)-3-(thian-4-yl)propan-2-one (PubChem CID 102865514) has the molecular formula C14H16ClFOS and a molecular weight of 286.80 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-3-(thian-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-3-(thian-4-yl)propan-2-one
PubChem CID102865514
Molecular FormulaC14H16ClFOS
Molecular Weight286.80 g/mol
Exact Mass286.06
IUPAC Name1-(3-chloro-2-fluorophenyl)-3-(thian-4-yl)propan-2-one
SMILESO=C(Cc1cccc(Cl)c1F)CC1CCSCC1
InChIInChI=1S/C14H16ClFOS/c15-13-3-1-2-11(14(13)16)9-12(17)8-10-4-6-18-7-5-10/h1-3,10H,4-9H2
InChIKeyZYDQCPLNBLOXTD-UHFFFAOYSA-N
XLogP4.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-(thian-4-yl)propan-2-one?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-(thian-4-yl)propan-2-one (CID 102865514) is 1-(3-chloro-2-fluorophenyl)-3-(thian-4-yl)propan-2-one.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-3-(thian-4-yl)propan-2-one?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-3-(thian-4-yl)propan-2-one is O=C(Cc1cccc(Cl)c1F)CC1CCSCC1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-3-(thian-4-yl)propan-2-one?
The InChIKey is ZYDQCPLNBLOXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFOS/c15-13-3-1-2-11(14(13)16)9-12(17)8-10-4-6-18-7-5-10/h1-3,10H,4-9H2.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-3-(thian-4-yl)propan-2-one?
1-(3-chloro-2-fluorophenyl)-3-(thian-4-yl)propan-2-one has a molecular weight of 286.80 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-3-(thian-4-yl)propan-2-one is sourced from PubChem (CID 102865514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).