(3-fluoro-2-methylphenyl)-(thiolan-2-yl)methanone

C12H13FOS — CID 130952108

IUPAC(3-fluoro-2-methylphenyl)-(thiolan-2-yl)methanone
SMILESCc1c(F)cccc1C(=O)C1CCCS1
InChIInChI=1S/C12H13FOS/c1-8-9(4-2-5-10(8)13)12(14)11-6-3-7-15-11/h2,4-5,11H,3,6-7H2,1H3
InChIKeyCBFXNRBIDALQTA-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.21
Rot. Bonds2

About (3-fluoro-2-methylphenyl)-(thiolan-2-yl)methanone

(3-fluoro-2-methylphenyl)-(thiolan-2-yl)methanone (PubChem CID 130952108) has the molecular formula C12H13FOS and a molecular weight of 224.30 g/mol. Its IUPAC name is (3-fluoro-2-methylphenyl)-(thiolan-2-yl)methanone.

Molecular Properties

Compound Name(3-fluoro-2-methylphenyl)-(thiolan-2-yl)methanone
PubChem CID130952108
Molecular FormulaC12H13FOS
Molecular Weight224.30 g/mol
Exact Mass224.07
IUPAC Name(3-fluoro-2-methylphenyl)-(thiolan-2-yl)methanone
SMILESCc1c(F)cccc1C(=O)C1CCCS1
InChIInChI=1S/C12H13FOS/c1-8-9(4-2-5-10(8)13)12(14)11-6-3-7-15-11/h2,4-5,11H,3,6-7H2,1H3
InChIKeyCBFXNRBIDALQTA-UHFFFAOYSA-N
XLogP3.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-3-methylphenyl)-(thian-2-yl)methanone
CID 107982766
2-(2,6-difluorophenyl)-1-(thiolan-2-yl)ethanone
CID 114931412
(2-propoxyphenyl)-(thiolan-2-yl)methanone
CID 104659403
(2-methoxy-3,4-dimethylphenyl)-(thiolan-2-yl)methanone
CID 103433008
N-(3-hydroxy-2-methylphenyl)thiolane-2-carboxamide
CID 64795110
(2-bromo-4-fluorophenyl)-(thian-2-yl)methanone
CID 80594695
[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-2-yl)methanone
CID 107288246
(4-bromo-2-methoxyphenyl)-(thiolan-2-yl)methanone
CID 115369391
(4,5-difluoro-2-nitrophenyl)-(thian-2-yl)methanone
CID 80595629
N-(2-fluorophenyl)thiane-2-carboxamide
CID 110858566
2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone
CID 130758399
1-(3-fluoro-2-methylphenyl)prop-2-en-1-one
CID 131009168

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-methylphenyl)-(thiolan-2-yl)methanone?
The IUPAC name of (3-fluoro-2-methylphenyl)-(thiolan-2-yl)methanone (CID 130952108) is (3-fluoro-2-methylphenyl)-(thiolan-2-yl)methanone.
What is the SMILES notation for (3-fluoro-2-methylphenyl)-(thiolan-2-yl)methanone?
The canonical SMILES for (3-fluoro-2-methylphenyl)-(thiolan-2-yl)methanone is Cc1c(F)cccc1C(=O)C1CCCS1.
What is the InChIKey of (3-fluoro-2-methylphenyl)-(thiolan-2-yl)methanone?
The InChIKey is CBFXNRBIDALQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FOS/c1-8-9(4-2-5-10(8)13)12(14)11-6-3-7-15-11/h2,4-5,11H,3,6-7H2,1H3.
What are the key properties of (3-fluoro-2-methylphenyl)-(thiolan-2-yl)methanone?
(3-fluoro-2-methylphenyl)-(thiolan-2-yl)methanone has a molecular weight of 224.30 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-methylphenyl)-(thiolan-2-yl)methanone is sourced from PubChem (CID 130952108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).