tert-butyl 2-(thiomorpholin-3-ylmethoxy)acetate;4-methoxy-2,6-dimethylbenzenethiol

C20H33NO4S2 — CID 145493205

IUPACtert-butyl 2-(thiomorpholin-3-ylmethoxy)acetate;4-methoxy-2,6-dimethylbenzenethiol
SMILESCC(C)(C)OC(=O)COCC1CSCCN1.COc1cc(C)c(S)c(C)c1
InChIInChI=1S/C11H21NO3S.C9H12OS/c1-11(2,3)15-10(13)7-14-6-9-8-16-5-4-12-9;1-6-4-8(10-3)5-7(2)9(6)11/h9,12H,4-8H2,1-3H3;4-5,11H,1-3H3
InChIKeyVQZBNBYZIFKVBF-UHFFFAOYSA-N
MW415.62 g/mol
LogP3.65
Rot. Bonds5

About tert-butyl 2-(thiomorpholin-3-ylmethoxy)acetate;4-methoxy-2,6-dimethylbenzenethiol

tert-butyl 2-(thiomorpholin-3-ylmethoxy)acetate;4-methoxy-2,6-dimethylbenzenethiol (PubChem CID 145493205) has the molecular formula C20H33NO4S2 and a molecular weight of 415.62 g/mol. Its IUPAC name is tert-butyl 2-(thiomorpholin-3-ylmethoxy)acetate;4-methoxy-2,6-dimethylbenzenethiol.

Molecular Properties

Compound Nametert-butyl 2-(thiomorpholin-3-ylmethoxy)acetate;4-methoxy-2,6-dimethylbenzenethiol
PubChem CID145493205
Molecular FormulaC20H33NO4S2
Molecular Weight415.62 g/mol
Exact Mass415.19
IUPAC Nametert-butyl 2-(thiomorpholin-3-ylmethoxy)acetate;4-methoxy-2,6-dimethylbenzenethiol
SMILESCC(C)(C)OC(=O)COCC1CSCCN1.COc1cc(C)c(S)c(C)c1
InChIInChI=1S/C11H21NO3S.C9H12OS/c1-11(2,3)15-10(13)7-14-6-9-8-16-5-4-12-9;1-6-4-8(10-3)5-7(2)9(6)11/h9,12H,4-8H2,1-3H3;4-5,11H,1-3H3
InChIKeyVQZBNBYZIFKVBF-UHFFFAOYSA-N
XLogP3.65
TPSA56.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(thiomorpholin-3-ylmethoxy)acetate
CID 145493206
tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate
CID 71057219
N-[2-(4-methoxyphenyl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938117
tert-butyl N-(2-thiomorpholin-3-ylethyl)carbamate
CID 82384209
tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate
CID 59820154
tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfinylamino]ethoxy]acetate;ethane
CID 143657905
N-(3,5-dimethoxyphenyl)thiomorpholine-3-carboxamide
CID 82906449
tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate
CID 143873757
tert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate
CID 91307131
3-[(3-tert-butylphenoxy)methyl]thiomorpholine
CID 82304208
2-[(2-methylpropan-2-yl)oxy]ethyl 2-thiomorpholin-3-ylacetate
CID 112588232
3-[(3-methylphenoxy)methyl]thiomorpholine
CID 82287244

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(thiomorpholin-3-ylmethoxy)acetate;4-methoxy-2,6-dimethylbenzenethiol?
The IUPAC name of tert-butyl 2-(thiomorpholin-3-ylmethoxy)acetate;4-methoxy-2,6-dimethylbenzenethiol (CID 145493205) is tert-butyl 2-(thiomorpholin-3-ylmethoxy)acetate;4-methoxy-2,6-dimethylbenzenethiol.
What is the SMILES notation for tert-butyl 2-(thiomorpholin-3-ylmethoxy)acetate;4-methoxy-2,6-dimethylbenzenethiol?
The canonical SMILES for tert-butyl 2-(thiomorpholin-3-ylmethoxy)acetate;4-methoxy-2,6-dimethylbenzenethiol is CC(C)(C)OC(=O)COCC1CSCCN1.COc1cc(C)c(S)c(C)c1.
What is the InChIKey of tert-butyl 2-(thiomorpholin-3-ylmethoxy)acetate;4-methoxy-2,6-dimethylbenzenethiol?
The InChIKey is VQZBNBYZIFKVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S.C9H12OS/c1-11(2,3)15-10(13)7-14-6-9-8-16-5-4-12-9;1-6-4-8(10-3)5-7(2)9(6)11/h9,12H,4-8H2,1-3H3;4-5,11H,1-3H3.
What are the key properties of tert-butyl 2-(thiomorpholin-3-ylmethoxy)acetate;4-methoxy-2,6-dimethylbenzenethiol?
tert-butyl 2-(thiomorpholin-3-ylmethoxy)acetate;4-methoxy-2,6-dimethylbenzenethiol has a molecular weight of 415.62 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(thiomorpholin-3-ylmethoxy)acetate;4-methoxy-2,6-dimethylbenzenethiol is sourced from PubChem (CID 145493205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).