methyl [3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl]sulfanylformate

C17H25NO3S — CID 57189800

IUPACmethyl [3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl]sulfanylformate
SMILESCCCN(C(C)C)C1COc2cccc(SC(=O)OC)c2C1
InChIInChI=1S/C17H25NO3S/c1-5-9-18(12(2)3)13-10-14-15(21-11-13)7-6-8-16(14)22-17(19)20-4/h6-8,12-13H,5,9-11H2,1-4H3
InChIKeyYXVHSKGUVBFIRT-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.97
Rot. Bonds5

About methyl [3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl]sulfanylformate

methyl [3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl]sulfanylformate (PubChem CID 57189800) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is methyl [3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl]sulfanylformate.

Molecular Properties

Compound Namemethyl [3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl]sulfanylformate
PubChem CID57189800
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Namemethyl [3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl]sulfanylformate
SMILESCCCN(C(C)C)C1COc2cccc(SC(=O)OC)c2C1
InChIInChI=1S/C17H25NO3S/c1-5-9-18(12(2)3)13-10-14-15(21-11-13)7-6-8-16(14)22-17(19)20-4/h6-8,12-13H,5,9-11H2,1-4H3
InChIKeyYXVHSKGUVBFIRT-UHFFFAOYSA-N
XLogP3.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-methoxy-N-propan-2-yl-N-propyl-3,4-dihydro-2H-chromen-3-amine
CID 10563531
[3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl]methanol
CID 19028167
5-(furan-2-yl)-N-propan-2-yl-N-propyl-3,4-dihydro-2H-chromen-3-amine
CID 57251083
methyl 3-(dipropylamino)-3,4-dihydro-2H-chromene-5-carboxylate
CID 19028093
[3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl] 2,2-dimethylpropanoate;hydrobromide
CID 14330508
N-ethylformamide;8-fluoro-N-propan-2-yl-N-propyl-3,4-dihydro-2H-chromen-3-amine
CID 19028244
(3R)-8-fluoro-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carbaldehyde
CID 22853675
5-ethoxy-N,N-dipropyl-3,4-dihydro-2H-chromen-3-amine
CID 14330491
[3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl]-(2-fluorophenyl)methanone
CID 18982031
5-prop-1-en-2-yl-N,N-dipropyl-3,4-dihydro-2H-chromen-3-amine
CID 19028213
3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-thiochromen-5-ol
CID 19028154
4-fluoro-N-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]benzamide
CID 10319624

Frequently Asked Questions

What is the IUPAC name of methyl [3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl]sulfanylformate?
The IUPAC name of methyl [3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl]sulfanylformate (CID 57189800) is methyl [3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl]sulfanylformate.
What is the SMILES notation for methyl [3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl]sulfanylformate?
The canonical SMILES for methyl [3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl]sulfanylformate is CCCN(C(C)C)C1COc2cccc(SC(=O)OC)c2C1.
What is the InChIKey of methyl [3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl]sulfanylformate?
The InChIKey is YXVHSKGUVBFIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-5-9-18(12(2)3)13-10-14-15(21-11-13)7-6-8-16(14)22-17(19)20-4/h6-8,12-13H,5,9-11H2,1-4H3.
What are the key properties of methyl [3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl]sulfanylformate?
methyl [3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl]sulfanylformate has a molecular weight of 323.46 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl]sulfanylformate is sourced from PubChem (CID 57189800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).