tert-butyl N-cyclohexylcarbamate;(3-sulfanylphenyl)methanol

C18H29NO3S — CID 170639542

IUPACtert-butyl N-cyclohexylcarbamate;(3-sulfanylphenyl)methanol
SMILESCC(C)(C)OC(=O)NC1CCCCC1.OCc1cccc(S)c1
InChIInChI=1S/C11H21NO2.C7H8OS/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9;8-5-6-2-1-3-7(9)4-6/h9H,4-8H2,1-3H3,(H,12,13);1-4,8-9H,5H2
InChIKeyWVHDQNORMITKJY-UHFFFAOYSA-N
MW339.50 g/mol
LogP4.31
Rot. Bonds2

About tert-butyl N-cyclohexylcarbamate;(3-sulfanylphenyl)methanol

tert-butyl N-cyclohexylcarbamate;(3-sulfanylphenyl)methanol (PubChem CID 170639542) has the molecular formula C18H29NO3S and a molecular weight of 339.50 g/mol. Its IUPAC name is tert-butyl N-cyclohexylcarbamate;(3-sulfanylphenyl)methanol.

Molecular Properties

Compound Nametert-butyl N-cyclohexylcarbamate;(3-sulfanylphenyl)methanol
PubChem CID170639542
Molecular FormulaC18H29NO3S
Molecular Weight339.50 g/mol
Exact Mass339.19
IUPAC Nametert-butyl N-cyclohexylcarbamate;(3-sulfanylphenyl)methanol
SMILESCC(C)(C)OC(=O)NC1CCCCC1.OCc1cccc(S)c1
InChIInChI=1S/C11H21NO2.C7H8OS/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9;8-5-6-2-1-3-7(9)4-6/h9H,4-8H2,1-3H3,(H,12,13);1-4,8-9H,5H2
InChIKeyWVHDQNORMITKJY-UHFFFAOYSA-N
XLogP4.31
TPSA58.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate
CID 170639535
N-cyclohexyl-3-(hydroxymethyl)benzamide
CID 91471935
tert-butyl N-[4-(3-ethylanilino)cyclohexyl]carbamate
CID 103715367
N-cyclooctyl-2-[3-(hydroxymethyl)phenoxy]propanamide
CID 109388759
tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate
CID 86277390
tert-butyl N-[4-[(3-fluorophenyl)methylamino]cyclohexyl]carbamate
CID 86277339
tert-butyl N-[[3-(cycloheptylamino)phenyl]methyl]carbamate
CID 107244664
N-cyclohexyl-2-[3-(hydroxymethyl)phenoxy]acetamide
CID 28562082
tert-butyl N-[1-(cyclohexylamino)-1-oxo-3-(3-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19846235
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate
CID 124674989
tert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate
CID 103720124

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexylcarbamate;(3-sulfanylphenyl)methanol?
The IUPAC name of tert-butyl N-cyclohexylcarbamate;(3-sulfanylphenyl)methanol (CID 170639542) is tert-butyl N-cyclohexylcarbamate;(3-sulfanylphenyl)methanol.
What is the SMILES notation for tert-butyl N-cyclohexylcarbamate;(3-sulfanylphenyl)methanol?
The canonical SMILES for tert-butyl N-cyclohexylcarbamate;(3-sulfanylphenyl)methanol is CC(C)(C)OC(=O)NC1CCCCC1.OCc1cccc(S)c1.
What is the InChIKey of tert-butyl N-cyclohexylcarbamate;(3-sulfanylphenyl)methanol?
The InChIKey is WVHDQNORMITKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2.C7H8OS/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9;8-5-6-2-1-3-7(9)4-6/h9H,4-8H2,1-3H3,(H,12,13);1-4,8-9H,5H2.
What are the key properties of tert-butyl N-cyclohexylcarbamate;(3-sulfanylphenyl)methanol?
tert-butyl N-cyclohexylcarbamate;(3-sulfanylphenyl)methanol has a molecular weight of 339.50 g/mol, XLogP of 4.31, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclohexylcarbamate;(3-sulfanylphenyl)methanol is sourced from PubChem (CID 170639542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).