7-chloro-6-fluoro-3,4-dihydro-2H-thiochromene-5-carbonitrile

C10H7ClFNS — CID 177336858

IUPAC7-chloro-6-fluoro-3,4-dihydro-2H-thiochromene-5-carbonitrile
SMILESN#Cc1c(F)c(Cl)cc2c1CCCS2
InChIInChI=1S/C10H7ClFNS/c11-8-4-9-6(2-1-3-14-9)7(5-13)10(8)12/h4H,1-3H2
InChIKeyUHEMZIGWMDAORB-UHFFFAOYSA-N
MW227.69 g/mol
LogP3.39
Rot. Bonds

About 7-chloro-6-fluoro-3,4-dihydro-2H-thiochromene-5-carbonitrile

7-chloro-6-fluoro-3,4-dihydro-2H-thiochromene-5-carbonitrile (PubChem CID 177336858) has the molecular formula C10H7ClFNS and a molecular weight of 227.69 g/mol. Its IUPAC name is 7-chloro-6-fluoro-3,4-dihydro-2H-thiochromene-5-carbonitrile.

Molecular Properties

Compound Name7-chloro-6-fluoro-3,4-dihydro-2H-thiochromene-5-carbonitrile
PubChem CID177336858
Molecular FormulaC10H7ClFNS
Molecular Weight227.69 g/mol
Exact Mass227.00
IUPAC Name7-chloro-6-fluoro-3,4-dihydro-2H-thiochromene-5-carbonitrile
SMILESN#Cc1c(F)c(Cl)cc2c1CCCS2
InChIInChI=1S/C10H7ClFNS/c11-8-4-9-6(2-1-3-14-9)7(5-13)10(8)12/h4H,1-3H2
InChIKeyUHEMZIGWMDAORB-UHFFFAOYSA-N
XLogP3.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 177336776
7-chloro-6-hydroxy-3,4-dihydro-2H-thiochromene-5-carboxylic acid
CID 177336558
2-bromo-3,5-dichloro-6-fluorobenzonitrile
CID 169336315
3-chloro-2-fluoro-5,6-dihydroxybenzonitrile
CID 117280912
5-chloro-6-fluoro-1-benzothiophene-7-carbonitrile
CID 130884091
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-6-fluorobenzonitrile
CID 43778320
6,7-difluoro-3,4-dihydro-2H-thiochromene
CID 171787807
3,5-dichloro-2-fluoropyridine-4-carbonitrile
CID 66926931
5-chloro-4-fluoro-2,3-dimethylbenzonitrile
CID 166921944
1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile
CID 22157187
5-sulfanylidene-3,4-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
CID 53275043
2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 2244469

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-3,4-dihydro-2H-thiochromene-5-carbonitrile?
The IUPAC name of 7-chloro-6-fluoro-3,4-dihydro-2H-thiochromene-5-carbonitrile (CID 177336858) is 7-chloro-6-fluoro-3,4-dihydro-2H-thiochromene-5-carbonitrile.
What is the SMILES notation for 7-chloro-6-fluoro-3,4-dihydro-2H-thiochromene-5-carbonitrile?
The canonical SMILES for 7-chloro-6-fluoro-3,4-dihydro-2H-thiochromene-5-carbonitrile is N#Cc1c(F)c(Cl)cc2c1CCCS2.
What is the InChIKey of 7-chloro-6-fluoro-3,4-dihydro-2H-thiochromene-5-carbonitrile?
The InChIKey is UHEMZIGWMDAORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNS/c11-8-4-9-6(2-1-3-14-9)7(5-13)10(8)12/h4H,1-3H2.
What are the key properties of 7-chloro-6-fluoro-3,4-dihydro-2H-thiochromene-5-carbonitrile?
7-chloro-6-fluoro-3,4-dihydro-2H-thiochromene-5-carbonitrile has a molecular weight of 227.69 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-3,4-dihydro-2H-thiochromene-5-carbonitrile is sourced from PubChem (CID 177336858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).