tert-butyl N-[2,4-bis(hydroxymethyl)-6-methyl-3-methylsulfanylcyclohexyl]-N-methylcarbamate

C16H31NO4S — CID 91241825

IUPACtert-butyl N-[2,4-bis(hydroxymethyl)-6-methyl-3-methylsulfanylcyclohexyl]-N-methylcarbamate
SMILESCSC1C(CO)CC(C)C(N(C)C(=O)OC(C)(C)C)C1CO
InChIInChI=1S/C16H31NO4S/c1-10-7-11(8-18)14(22-6)12(9-19)13(10)17(5)15(20)21-16(2,3)4/h10-14,18-19H,7-9H2,1-6H3
InChIKeyCUAYCDJJKSSLCM-UHFFFAOYSA-N
MW333.49 g/mol
LogP2.21
Rot. Bonds4

About tert-butyl N-[2,4-bis(hydroxymethyl)-6-methyl-3-methylsulfanylcyclohexyl]-N-methylcarbamate

tert-butyl N-[2,4-bis(hydroxymethyl)-6-methyl-3-methylsulfanylcyclohexyl]-N-methylcarbamate (PubChem CID 91241825) has the molecular formula C16H31NO4S and a molecular weight of 333.49 g/mol. Its IUPAC name is tert-butyl N-[2,4-bis(hydroxymethyl)-6-methyl-3-methylsulfanylcyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2,4-bis(hydroxymethyl)-6-methyl-3-methylsulfanylcyclohexyl]-N-methylcarbamate
PubChem CID91241825
Molecular FormulaC16H31NO4S
Molecular Weight333.49 g/mol
Exact Mass333.20
IUPAC Nametert-butyl N-[2,4-bis(hydroxymethyl)-6-methyl-3-methylsulfanylcyclohexyl]-N-methylcarbamate
SMILESCSC1C(CO)CC(C)C(N(C)C(=O)OC(C)(C)C)C1CO
InChIInChI=1S/C16H31NO4S/c1-10-7-11(8-18)14(22-6)12(9-19)13(10)17(5)15(20)21-16(2,3)4/h10-14,18-19H,7-9H2,1-6H3
InChIKeyCUAYCDJJKSSLCM-UHFFFAOYSA-N
XLogP2.21
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1R,2S,3S)-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-N-methylcarbamate
CID 170767545
tert-butyl N-(8-bicyclo[3.2.1]octanyl)-N-methylcarbamate
CID 141044538
tert-butyl N-[(1S,3S,4S)-3-(hydroxymethyl)-4-phenylcyclopentyl]-N-methylcarbamate
CID 18345112
tert-butyl N-methyl-N-[3-(2-methylpropyl)cyclobutyl]carbamate
CID 118422917
tert-butyl N-[3-(2-hydroxyethoxy)cyclobutyl]-N-methylcarbamate
CID 138695042
tert-butyl N-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-N-methylcarbamate
CID 174271276
tert-butyl N-[(2-methylcyclopropyl)methyl]-N-(2-oxoethyl)carbamate
CID 139293232
tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate
CID 131121227
tert-butyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 175940322
tert-butyl N-cyclopent-3-en-1-yl-N-methylcarbamate
CID 172587185
tert-butyl N-methyl-N-[4-(2-methylcyclopropyl)-3-oxobutyl]carbamate
CID 165471531
tert-butyl N-[(3S)-3-aminocyclopentyl]-N-methylcarbamate
CID 146670008

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,4-bis(hydroxymethyl)-6-methyl-3-methylsulfanylcyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2,4-bis(hydroxymethyl)-6-methyl-3-methylsulfanylcyclohexyl]-N-methylcarbamate (CID 91241825) is tert-butyl N-[2,4-bis(hydroxymethyl)-6-methyl-3-methylsulfanylcyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2,4-bis(hydroxymethyl)-6-methyl-3-methylsulfanylcyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2,4-bis(hydroxymethyl)-6-methyl-3-methylsulfanylcyclohexyl]-N-methylcarbamate is CSC1C(CO)CC(C)C(N(C)C(=O)OC(C)(C)C)C1CO.
What is the InChIKey of tert-butyl N-[2,4-bis(hydroxymethyl)-6-methyl-3-methylsulfanylcyclohexyl]-N-methylcarbamate?
The InChIKey is CUAYCDJJKSSLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4S/c1-10-7-11(8-18)14(22-6)12(9-19)13(10)17(5)15(20)21-16(2,3)4/h10-14,18-19H,7-9H2,1-6H3.
What are the key properties of tert-butyl N-[2,4-bis(hydroxymethyl)-6-methyl-3-methylsulfanylcyclohexyl]-N-methylcarbamate?
tert-butyl N-[2,4-bis(hydroxymethyl)-6-methyl-3-methylsulfanylcyclohexyl]-N-methylcarbamate has a molecular weight of 333.49 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,4-bis(hydroxymethyl)-6-methyl-3-methylsulfanylcyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 91241825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).