3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-2,4-dihydrochromene-3-carbonitrile

C15H12ClNO2S — CID 79136736

IUPAC3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-2,4-dihydrochromene-3-carbonitrile
SMILESN#CC1(C(O)c2ccc(Cl)s2)COc2ccccc2C1
InChIInChI=1S/C15H12ClNO2S/c16-13-6-5-12(20-13)14(18)15(8-17)7-10-3-1-2-4-11(10)19-9-15/h1-6,14,18H,7,9H2
InChIKeyCAEFGFDNGRTDEN-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.58
Rot. Bonds2

About 3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-2,4-dihydrochromene-3-carbonitrile

3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-2,4-dihydrochromene-3-carbonitrile (PubChem CID 79136736) has the molecular formula C15H12ClNO2S and a molecular weight of 305.79 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-2,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-2,4-dihydrochromene-3-carbonitrile
PubChem CID79136736
Molecular FormulaC15H12ClNO2S
Molecular Weight305.79 g/mol
Exact Mass305.03
IUPAC Name3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-2,4-dihydrochromene-3-carbonitrile
SMILESN#CC1(C(O)c2ccc(Cl)s2)COc2ccccc2C1
InChIInChI=1S/C15H12ClNO2S/c16-13-6-5-12(20-13)14(18)15(8-17)7-10-3-1-2-4-11(10)19-9-15/h1-6,14,18H,7,9H2
InChIKeyCAEFGFDNGRTDEN-UHFFFAOYSA-N
XLogP3.58
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[hydroxy-(5-methylfuran-2-yl)methyl]-2,4-dihydrochromene-3-carbonitrile
CID 79136294
3-(1-hydroxy-3-methylbutyl)-2,4-dihydrochromene-3-carbonitrile
CID 79133030
3-[hydroxy(oxan-3-yl)methyl]-2,4-dihydrochromene-3-carbonitrile
CID 79132023
3-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]oxetane-3-carbonitrile
CID 116912820
[4-(aminomethyl)-2,3-dihydrochromen-4-yl]-(5-chlorothiophen-2-yl)methanol
CID 79138364
3-bromo-2,4-dihydrochromene-3-carbonitrile
CID 131107497
1-[hydroxy-(5-methylthiophen-2-yl)methyl]cyclopropane-1-carbonitrile
CID 130513221
3-amino-2,4-dihydrochromene-3-carbonitrile;hydrochloride
CID 122164502
3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile
CID 83261180
2-[bromo-(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 63441694
3-ethyl-2,4-dihydrochromene-3-carbonitrile
CID 65409375
2-[hydroxy-(5-methylfuran-2-yl)methyl]-1,3-dihydroindene-2-carbonitrile
CID 79136293

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-2,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-2,4-dihydrochromene-3-carbonitrile (CID 79136736) is 3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-2,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-2,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-2,4-dihydrochromene-3-carbonitrile is N#CC1(C(O)c2ccc(Cl)s2)COc2ccccc2C1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-2,4-dihydrochromene-3-carbonitrile?
The InChIKey is CAEFGFDNGRTDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2S/c16-13-6-5-12(20-13)14(18)15(8-17)7-10-3-1-2-4-11(10)19-9-15/h1-6,14,18H,7,9H2.
What are the key properties of 3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-2,4-dihydrochromene-3-carbonitrile?
3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-2,4-dihydrochromene-3-carbonitrile has a molecular weight of 305.79 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-2,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 79136736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).