tert-butyl N-[2-(2-ethylcyclohexyl)-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate

C16H32NO4PS2 — CID 18978162

IUPACtert-butyl N-[2-(2-ethylcyclohexyl)-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate
SMILESCCC1CCCCC1C(CN(C)C(=O)OC(C)(C)C)OP(O)(=S)S
InChIInChI=1S/C16H32NO4PS2/c1-6-12-9-7-8-10-13(12)14(21-22(19,23)24)11-17(5)15(18)20-16(2,3)4/h12-14H,6-11H2,1-5H3,(H2,19,23,24)
InChIKeyJVDARHGXRGWGRD-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.60
Rot. Bonds6

About tert-butyl N-[2-(2-ethylcyclohexyl)-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate

tert-butyl N-[2-(2-ethylcyclohexyl)-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate (PubChem CID 18978162) has the molecular formula C16H32NO4PS2 and a molecular weight of 397.54 g/mol. Its IUPAC name is tert-butyl N-[2-(2-ethylcyclohexyl)-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-ethylcyclohexyl)-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate
PubChem CID18978162
Molecular FormulaC16H32NO4PS2
Molecular Weight397.54 g/mol
Exact Mass397.15
IUPAC Nametert-butyl N-[2-(2-ethylcyclohexyl)-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate
SMILESCCC1CCCCC1C(CN(C)C(=O)OC(C)(C)C)OP(O)(=S)S
InChIInChI=1S/C16H32NO4PS2/c1-6-12-9-7-8-10-13(12)14(21-22(19,23)24)11-17(5)15(18)20-16(2,3)4/h12-14H,6-11H2,1-5H3,(H2,19,23,24)
InChIKeyJVDARHGXRGWGRD-UHFFFAOYSA-N
XLogP4.60
TPSA59.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-cyclohexyl-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate
CID 18978278
tert-butyl N-[(2R,3S)-2-amino-3-cyclohexyl-3-hydroxypropyl]-N-methylcarbamate
CID 59201362
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
tert-butyl N-[3-(2-ethylcyclopropyl)-2-oxopropyl]-N-methylcarbamate
CID 165465296
tert-butyl N-(2-bromopropyl)-N-methylcarbamate
CID 114293384
tert-butyl N-(2-fluoropropyl)-N-methylcarbamate
CID 123325523
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-cyclopentylpropanoate
CID 67439143
tert-butyl N-(3-cyclohexylpropyl)-N-methylcarbamate
CID 91223647
tert-butyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate
CID 91279128
S-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] ethanethioate
CID 91382308
tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate
CID 141276838
tert-butyl N-[(5-ethylpyrrolidin-2-yl)methyl]-N-methylcarbamate
CID 174176634

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-ethylcyclohexyl)-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(2-ethylcyclohexyl)-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate (CID 18978162) is tert-butyl N-[2-(2-ethylcyclohexyl)-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(2-ethylcyclohexyl)-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(2-ethylcyclohexyl)-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate is CCC1CCCCC1C(CN(C)C(=O)OC(C)(C)C)OP(O)(=S)S.
What is the InChIKey of tert-butyl N-[2-(2-ethylcyclohexyl)-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate?
The InChIKey is JVDARHGXRGWGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32NO4PS2/c1-6-12-9-7-8-10-13(12)14(21-22(19,23)24)11-17(5)15(18)20-16(2,3)4/h12-14H,6-11H2,1-5H3,(H2,19,23,24).
What are the key properties of tert-butyl N-[2-(2-ethylcyclohexyl)-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate?
tert-butyl N-[2-(2-ethylcyclohexyl)-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate has a molecular weight of 397.54 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-ethylcyclohexyl)-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate is sourced from PubChem (CID 18978162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).