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

C14H28NO4PS2 — CID 18978278

IUPACtert-butyl N-[2-cyclohexyl-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate
SMILESCN(CC(OP(O)(=S)S)C1CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H28NO4PS2/c1-14(2,3)18-13(16)15(4)10-12(19-20(17,21)22)11-8-6-5-7-9-11/h11-12H,5-10H2,1-4H3,(H2,17,21,22)
InChIKeyCSGFIEFKZLDNFT-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.97
Rot. Bonds5

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

tert-butyl N-[2-cyclohexyl-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate (PubChem CID 18978278) has the molecular formula C14H28NO4PS2 and a molecular weight of 369.49 g/mol. Its IUPAC name is tert-butyl N-[2-cyclohexyl-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-cyclohexyl-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate
PubChem CID18978278
Molecular FormulaC14H28NO4PS2
Molecular Weight369.49 g/mol
Exact Mass369.12
IUPAC Nametert-butyl N-[2-cyclohexyl-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate
SMILESCN(CC(OP(O)(=S)S)C1CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H28NO4PS2/c1-14(2,3)18-13(16)15(4)10-12(19-20(17,21)22)11-8-6-5-7-9-11/h11-12H,5-10H2,1-4H3,(H2,17,21,22)
InChIKeyCSGFIEFKZLDNFT-UHFFFAOYSA-N
XLogP3.97
TPSA59.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.97
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-(2-ethylcyclohexyl)-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate
CID 18978162
tert-butyl N-[(2R,3S)-2-amino-3-cyclohexyl-3-hydroxypropyl]-N-methylcarbamate
CID 59201362
tert-butyl N-[2-(1-cyclohexylethylamino)ethyl]-N-methylcarbamate
CID 103729545
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
tert-butyl N-(3-cyclohexylpropyl)-N-methylcarbamate
CID 91223647
[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate
CID 67478212
tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate
CID 141276838
tert-butyl N-[(3R)-1-amino-3-cycloheptyl-3-hydroxypropyl]-N-methylcarbamate
CID 67188506
tert-butyl N-(2-bromopropyl)-N-methylcarbamate
CID 114293384
tert-butyl N-(2-fluoropropyl)-N-methylcarbamate
CID 123325523
tert-butyl N-methyl-N-[2-methyl-3-[(4-methylcyclohexyl)amino]propyl]carbamate
CID 103699401
tert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate
CID 167740963

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-cyclohexyl-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-cyclohexyl-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate (CID 18978278) is tert-butyl N-[2-cyclohexyl-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-cyclohexyl-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-cyclohexyl-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate is CN(CC(OP(O)(=S)S)C1CCCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-cyclohexyl-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate?
The InChIKey is CSGFIEFKZLDNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28NO4PS2/c1-14(2,3)18-13(16)15(4)10-12(19-20(17,21)22)11-8-6-5-7-9-11/h11-12H,5-10H2,1-4H3,(H2,17,21,22).
What are the key properties of tert-butyl N-[2-cyclohexyl-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate?
tert-butyl N-[2-cyclohexyl-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate has a molecular weight of 369.49 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-cyclohexyl-2-[hydroxy(sulfanyl)phosphinothioyl]oxyethyl]-N-methylcarbamate is sourced from PubChem (CID 18978278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).