methyl [2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl]sulfanylformate

C20H29NO3S — CID 10248166

IUPACmethyl [2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl]sulfanylformate
SMILESCOC(=O)Sc1ccccc1NC(=O)C1(CCC(C)C)CCCCC1
InChIInChI=1S/C20H29NO3S/c1-15(2)11-14-20(12-7-4-8-13-20)18(22)21-16-9-5-6-10-17(16)25-19(23)24-3/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3,(H,21,22)
InChIKeyLRXMNFMNMFWCOJ-UHFFFAOYSA-N
MW363.52 g/mol
LogP5.87
Rot. Bonds6

About methyl [2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl]sulfanylformate

methyl [2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl]sulfanylformate (PubChem CID 10248166) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is methyl [2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl]sulfanylformate.

Molecular Properties

Compound Namemethyl [2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl]sulfanylformate
PubChem CID10248166
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC Namemethyl [2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl]sulfanylformate
SMILESCOC(=O)Sc1ccccc1NC(=O)C1(CCC(C)C)CCCCC1
InChIInChI=1S/C20H29NO3S/c1-15(2)11-14-20(12-7-4-8-13-20)18(22)21-16-9-5-6-10-17(16)25-19(23)24-3/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3,(H,21,22)
InChIKeyLRXMNFMNMFWCOJ-UHFFFAOYSA-N
XLogP5.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.52
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl [2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl]sulfanylformate?
The IUPAC name of methyl [2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl]sulfanylformate (CID 10248166) is methyl [2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl]sulfanylformate.
What is the SMILES notation for methyl [2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl]sulfanylformate?
The canonical SMILES for methyl [2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl]sulfanylformate is COC(=O)Sc1ccccc1NC(=O)C1(CCC(C)C)CCCCC1.
What is the InChIKey of methyl [2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl]sulfanylformate?
The InChIKey is LRXMNFMNMFWCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3S/c1-15(2)11-14-20(12-7-4-8-13-20)18(22)21-16-9-5-6-10-17(16)25-19(23)24-3/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3,(H,21,22).
What are the key properties of methyl [2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl]sulfanylformate?
methyl [2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl]sulfanylformate has a molecular weight of 363.52 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl]sulfanylformate is sourced from PubChem (CID 10248166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).