3-(3-ethylsulfanylpropyl)-2,4-dihydrochromene-3-carbonitrile

C15H19NOS — CID 113474696

IUPAC3-(3-ethylsulfanylpropyl)-2,4-dihydrochromene-3-carbonitrile
SMILESCCSCCCC1(C#N)COc2ccccc2C1
InChIInChI=1S/C15H19NOS/c1-2-18-9-5-8-15(11-16)10-13-6-3-4-7-14(13)17-12-15/h3-4,6-7H,2,5,8-10,12H2,1H3
InChIKeyQCVWPEFCOWKQQL-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.66
Rot. Bonds5

About 3-(3-ethylsulfanylpropyl)-2,4-dihydrochromene-3-carbonitrile

3-(3-ethylsulfanylpropyl)-2,4-dihydrochromene-3-carbonitrile (PubChem CID 113474696) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-(3-ethylsulfanylpropyl)-2,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name3-(3-ethylsulfanylpropyl)-2,4-dihydrochromene-3-carbonitrile
PubChem CID113474696
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC Name3-(3-ethylsulfanylpropyl)-2,4-dihydrochromene-3-carbonitrile
SMILESCCSCCCC1(C#N)COc2ccccc2C1
InChIInChI=1S/C15H19NOS/c1-2-18-9-5-8-15(11-16)10-13-6-3-4-7-14(13)17-12-15/h3-4,6-7H,2,5,8-10,12H2,1H3
InChIKeyQCVWPEFCOWKQQL-UHFFFAOYSA-N
XLogP3.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2,4-dihydrochromene-3-carbonitrile
CID 65409375
3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile
CID 83261180
3-[2-(2-methoxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile
CID 65407838
3-[2-(2-hydroxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile
CID 114277457
3-[2-(3-methylbutoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile
CID 65409378
3-[(2-methoxyphenyl)methyl]-2,4-dihydrochromene-3-carbonitrile
CID 65408987
3-(oxan-4-ylmethyl)-2,4-dihydrochromene-3-carbonitrile
CID 65406884
3-bromo-2,4-dihydrochromene-3-carbonitrile
CID 131107497
3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromene-3-carbonitrile
CID 65408219
3-amino-2,4-dihydrochromene-3-carbonitrile;hydrochloride
CID 122164502
3-(4-ethyl-1-hydroxycyclohexyl)-2,4-dihydrochromene-3-carbonitrile
CID 79116167
3-(1-hydroxy-3-methylbutyl)-2,4-dihydrochromene-3-carbonitrile
CID 79133030

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanylpropyl)-2,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 3-(3-ethylsulfanylpropyl)-2,4-dihydrochromene-3-carbonitrile (CID 113474696) is 3-(3-ethylsulfanylpropyl)-2,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 3-(3-ethylsulfanylpropyl)-2,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 3-(3-ethylsulfanylpropyl)-2,4-dihydrochromene-3-carbonitrile is CCSCCCC1(C#N)COc2ccccc2C1.
What is the InChIKey of 3-(3-ethylsulfanylpropyl)-2,4-dihydrochromene-3-carbonitrile?
The InChIKey is QCVWPEFCOWKQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS/c1-2-18-9-5-8-15(11-16)10-13-6-3-4-7-14(13)17-12-15/h3-4,6-7H,2,5,8-10,12H2,1H3.
What are the key properties of 3-(3-ethylsulfanylpropyl)-2,4-dihydrochromene-3-carbonitrile?
3-(3-ethylsulfanylpropyl)-2,4-dihydrochromene-3-carbonitrile has a molecular weight of 261.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylpropyl)-2,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 113474696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).