8-[ethyl-(2-sulfanylidenechromen-4-yl)amino]octyl 2-methylbutanoate

C24H35NO3S — CID 171454409

IUPAC8-[ethyl-(2-sulfanylidenechromen-4-yl)amino]octyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCCCN(CC)c1cc(=S)oc2ccccc12
InChIInChI=1S/C24H35NO3S/c1-4-19(3)24(26)27-17-13-9-7-6-8-12-16-25(5-2)21-18-23(29)28-22-15-11-10-14-20(21)22/h10-11,14-15,18-19H,4-9,12-13,16-17H2,1-3H3
InChIKeyMHLCTMMIAZUYGT-UHFFFAOYSA-N
MW417.62 g/mol
LogP6.92
Rot. Bonds13

About 8-[ethyl-(2-sulfanylidenechromen-4-yl)amino]octyl 2-methylbutanoate

8-[ethyl-(2-sulfanylidenechromen-4-yl)amino]octyl 2-methylbutanoate (PubChem CID 171454409) has the molecular formula C24H35NO3S and a molecular weight of 417.62 g/mol. Its IUPAC name is 8-[ethyl-(2-sulfanylidenechromen-4-yl)amino]octyl 2-methylbutanoate.

Molecular Properties

Compound Name8-[ethyl-(2-sulfanylidenechromen-4-yl)amino]octyl 2-methylbutanoate
PubChem CID171454409
Molecular FormulaC24H35NO3S
Molecular Weight417.62 g/mol
Exact Mass417.23
IUPAC Name8-[ethyl-(2-sulfanylidenechromen-4-yl)amino]octyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCCCN(CC)c1cc(=S)oc2ccccc12
InChIInChI=1S/C24H35NO3S/c1-4-19(3)24(26)27-17-13-9-7-6-8-12-16-25(5-2)21-18-23(29)28-22-15-11-10-14-20(21)22/h10-11,14-15,18-19H,4-9,12-13,16-17H2,1-3H3
InChIKeyMHLCTMMIAZUYGT-UHFFFAOYSA-N
XLogP6.92
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.62
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
CID 171454429
3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate
CID 164525443
(2-oxochromen-4-yl)methyl 2-methylbutanoate
CID 170264587
pentyl 4-oxochromene-2-carboxylate
CID 141077364
5-(2-oxochromen-4-yl)oxypentyl propanoate
CID 164525276
6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylbutanoate
CID 171454510
7-(2-oxochromen-4-yl)sulfanylheptyl propanoate
CID 167114857
3-(1-butyl-2-sulfanylidenequinolin-4-yl)oxypropyl 2-methylbutanoate
CID 171454498
9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate
CID 176936737
13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate
CID 167118216
3-[4-(diethylamino)butoxy]xanthen-9-one
CID 25199046
6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350

Frequently Asked Questions

What is the IUPAC name of 8-[ethyl-(2-sulfanylidenechromen-4-yl)amino]octyl 2-methylbutanoate?
The IUPAC name of 8-[ethyl-(2-sulfanylidenechromen-4-yl)amino]octyl 2-methylbutanoate (CID 171454409) is 8-[ethyl-(2-sulfanylidenechromen-4-yl)amino]octyl 2-methylbutanoate.
What is the SMILES notation for 8-[ethyl-(2-sulfanylidenechromen-4-yl)amino]octyl 2-methylbutanoate?
The canonical SMILES for 8-[ethyl-(2-sulfanylidenechromen-4-yl)amino]octyl 2-methylbutanoate is CCC(C)C(=O)OCCCCCCCCN(CC)c1cc(=S)oc2ccccc12.
What is the InChIKey of 8-[ethyl-(2-sulfanylidenechromen-4-yl)amino]octyl 2-methylbutanoate?
The InChIKey is MHLCTMMIAZUYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3S/c1-4-19(3)24(26)27-17-13-9-7-6-8-12-16-25(5-2)21-18-23(29)28-22-15-11-10-14-20(21)22/h10-11,14-15,18-19H,4-9,12-13,16-17H2,1-3H3.
What are the key properties of 8-[ethyl-(2-sulfanylidenechromen-4-yl)amino]octyl 2-methylbutanoate?
8-[ethyl-(2-sulfanylidenechromen-4-yl)amino]octyl 2-methylbutanoate has a molecular weight of 417.62 g/mol, XLogP of 6.92, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[ethyl-(2-sulfanylidenechromen-4-yl)amino]octyl 2-methylbutanoate is sourced from PubChem (CID 171454409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).