N-ethyl-3-prop-2-enylsulfanyl-3,4-dihydro-2H-chromen-4-amine

C14H19NOS — CID 114272351

IUPACN-ethyl-3-prop-2-enylsulfanyl-3,4-dihydro-2H-chromen-4-amine
SMILESC=CCSC1COc2ccccc2C1NCC
InChIInChI=1S/C14H19NOS/c1-3-9-17-13-10-16-12-8-6-5-7-11(12)14(13)15-4-2/h3,5-8,13-15H,1,4,9-10H2,2H3
InChIKeyPHYUKBFXRDJNAW-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.02
Rot. Bonds5

About N-ethyl-3-prop-2-enylsulfanyl-3,4-dihydro-2H-chromen-4-amine

N-ethyl-3-prop-2-enylsulfanyl-3,4-dihydro-2H-chromen-4-amine (PubChem CID 114272351) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is N-ethyl-3-prop-2-enylsulfanyl-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound NameN-ethyl-3-prop-2-enylsulfanyl-3,4-dihydro-2H-chromen-4-amine
PubChem CID114272351
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC NameN-ethyl-3-prop-2-enylsulfanyl-3,4-dihydro-2H-chromen-4-amine
SMILESC=CCSC1COc2ccccc2C1NCC
InChIInChI=1S/C14H19NOS/c1-3-9-17-13-10-16-12-8-6-5-7-11(12)14(13)15-4-2/h3,5-8,13-15H,1,4,9-10H2,2H3
InChIKeyPHYUKBFXRDJNAW-UHFFFAOYSA-N
XLogP3.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-(3-methylbutan-2-ylsulfanyl)-3,4-dihydro-2H-chromen-4-amine
CID 107763378
methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate
CID 64615419
3-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]butan-2-ol
CID 107772473
2-prop-2-enylsulfanyl-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 114272345
3-(3-methylbutylsulfanyl)-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 107763958
2-methyl-3-[[4-(propylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]propan-1-ol
CID 66102789
N-ethyl-3-(2-methylpentoxy)-3,4-dihydro-2H-chromen-4-amine
CID 103283499
N-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine
CID 107758627
3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 64628268
2,3-dihydro-1-benzofuran-3-ol
CID 585896
N-ethyl-2-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64626278
5-(2,3-dihydro-1-benzofuran-3-yl)-4-prop-2-enylsulfanylpyrimidine
CID 70203839

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-prop-2-enylsulfanyl-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of N-ethyl-3-prop-2-enylsulfanyl-3,4-dihydro-2H-chromen-4-amine (CID 114272351) is N-ethyl-3-prop-2-enylsulfanyl-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for N-ethyl-3-prop-2-enylsulfanyl-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for N-ethyl-3-prop-2-enylsulfanyl-3,4-dihydro-2H-chromen-4-amine is C=CCSC1COc2ccccc2C1NCC.
What is the InChIKey of N-ethyl-3-prop-2-enylsulfanyl-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is PHYUKBFXRDJNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-3-9-17-13-10-16-12-8-6-5-7-11(12)14(13)15-4-2/h3,5-8,13-15H,1,4,9-10H2,2H3.
What are the key properties of N-ethyl-3-prop-2-enylsulfanyl-3,4-dihydro-2H-chromen-4-amine?
N-ethyl-3-prop-2-enylsulfanyl-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 249.38 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-prop-2-enylsulfanyl-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 114272351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).