S-[4,4-diethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3-dihydro-1H-naphthalen-2-yl] ethanethioate

C26H39NO6S — CID 18343420

IUPACS-[4,4-diethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3-dihydro-1H-naphthalen-2-yl] ethanethioate
SMILESCCC1(CC)c2cc(OC(=O)OC(C)(C)C)ccc2CC(SC(C)=O)C1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H39NO6S/c1-10-26(11-2)19-15-18(31-23(30)33-25(7,8)9)13-12-17(19)14-20(34-16(3)28)21(26)27-22(29)32-24(4,5)6/h12-13,15,20-21H,10-11,14H2,1-9H3,(H,27,29)
InChIKeyPTFJXFDDQJDBQM-UHFFFAOYSA-N
MW493.67 g/mol
LogP6.16
Rot. Bonds5

About S-[4,4-diethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3-dihydro-1H-naphthalen-2-yl] ethanethioate

S-[4,4-diethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3-dihydro-1H-naphthalen-2-yl] ethanethioate (PubChem CID 18343420) has the molecular formula C26H39NO6S and a molecular weight of 493.67 g/mol. Its IUPAC name is S-[4,4-diethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3-dihydro-1H-naphthalen-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[4,4-diethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3-dihydro-1H-naphthalen-2-yl] ethanethioate
PubChem CID18343420
Molecular FormulaC26H39NO6S
Molecular Weight493.67 g/mol
Exact Mass493.25
IUPAC NameS-[4,4-diethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3-dihydro-1H-naphthalen-2-yl] ethanethioate
SMILESCCC1(CC)c2cc(OC(=O)OC(C)(C)C)ccc2CC(SC(C)=O)C1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H39NO6S/c1-10-26(11-2)19-15-18(31-23(30)33-25(7,8)9)13-12-17(19)14-20(34-16(3)28)21(26)27-22(29)32-24(4,5)6/h12-13,15,20-21H,10-11,14H2,1-9H3,(H,27,29)
InChIKeyPTFJXFDDQJDBQM-UHFFFAOYSA-N
XLogP6.16
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[8,8-diethyl-6-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate
CID 86631097
tert-butyl N-[(3S)-7-cyano-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]carbamate
CID 68757541
tert-butyl (2-methyl-2,3-dihydro-1H-inden-5-yl) carbonate
CID 147806916
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
butyl [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl] carbonate
CID 123973069
tert-butyl (4-iodophenyl) carbonate
CID 22345872
tert-butyl N-[(2S,3S)-7-hydroxy-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]carbamate
CID 66674647
2-methylpropyl (2S)-3-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 129095709
tert-butyl N-(5-propyl-2,3-dihydro-1H-inden-2-yl)carbamate
CID 71098528
(3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl) N-tert-butylcarbamate
CID 15751387
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
tert-butyl [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] carbonate
CID 118989818

Frequently Asked Questions

What is the IUPAC name of S-[4,4-diethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3-dihydro-1H-naphthalen-2-yl] ethanethioate?
The IUPAC name of S-[4,4-diethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3-dihydro-1H-naphthalen-2-yl] ethanethioate (CID 18343420) is S-[4,4-diethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3-dihydro-1H-naphthalen-2-yl] ethanethioate.
What is the SMILES notation for S-[4,4-diethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3-dihydro-1H-naphthalen-2-yl] ethanethioate?
The canonical SMILES for S-[4,4-diethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3-dihydro-1H-naphthalen-2-yl] ethanethioate is CCC1(CC)c2cc(OC(=O)OC(C)(C)C)ccc2CC(SC(C)=O)C1NC(=O)OC(C)(C)C.
What is the InChIKey of S-[4,4-diethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3-dihydro-1H-naphthalen-2-yl] ethanethioate?
The InChIKey is PTFJXFDDQJDBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO6S/c1-10-26(11-2)19-15-18(31-23(30)33-25(7,8)9)13-12-17(19)14-20(34-16(3)28)21(26)27-22(29)32-24(4,5)6/h12-13,15,20-21H,10-11,14H2,1-9H3,(H,27,29).
What are the key properties of S-[4,4-diethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3-dihydro-1H-naphthalen-2-yl] ethanethioate?
S-[4,4-diethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3-dihydro-1H-naphthalen-2-yl] ethanethioate has a molecular weight of 493.67 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4,4-diethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3-dihydro-1H-naphthalen-2-yl] ethanethioate is sourced from PubChem (CID 18343420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).