tert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate

C18H27NO3S — CID 170639535

IUPACtert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Sc2cccc(CO)c2)CC1
InChIInChI=1S/C18H27NO3S/c1-18(2,3)22-17(21)19-14-7-9-15(10-8-14)23-16-6-4-5-13(11-16)12-20/h4-6,11,14-15,20H,7-10,12H2,1-3H3,(H,19,21)
InChIKeyOLKDAMQUOBSCDZ-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.11
Rot. Bonds4

About tert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate

tert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate (PubChem CID 170639535) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate
PubChem CID170639535
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Nametert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Sc2cccc(CO)c2)CC1
InChIInChI=1S/C18H27NO3S/c1-18(2,3)22-17(21)19-14-7-9-15(10-8-14)23-16-6-4-5-13(11-16)12-20/h4-6,11,14-15,20H,7-10,12H2,1-3H3,(H,19,21)
InChIKeyOLKDAMQUOBSCDZ-UHFFFAOYSA-N
XLogP4.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-cyclohexylcarbamate;(3-sulfanylphenyl)methanol
CID 170639542
tert-butyl N-[4-(3-ethylanilino)cyclohexyl]carbamate
CID 103715367
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-[4-(3-methylanilino)cyclohexyl]carbamate
CID 103715317
tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate
CID 107597180
(2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid
CID 91616065
tert-butyl N-[4-(3-bromoanilino)cyclohexyl]carbamate
CID 103715349
tert-butyl N-[4-(2,3-dihydro-1H-inden-2-ylamino)cyclohexyl]carbamate;ethane
CID 91059787
tert-butyl N-[4-(2-hydroxyanilino)cyclohexyl]carbamate
CID 90064993
tert-butyl N-[1-[3-(hydroxymethyl)phenyl]-1-phenylethyl]carbamate
CID 69174431
N-cyclohexyl-2-[3-(hydroxymethyl)phenyl]sulfanylacetamide
CID 66348936

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate (CID 170639535) is tert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Sc2cccc(CO)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate?
The InChIKey is OLKDAMQUOBSCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-18(2,3)22-17(21)19-14-7-9-15(10-8-14)23-16-6-4-5-13(11-16)12-20/h4-6,11,14-15,20H,7-10,12H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate?
tert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate has a molecular weight of 337.49 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate is sourced from PubChem (CID 170639535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).