(2,2-dimethyl-4-sulfanylbutyl) N,N-dimethylcarbamate

C9H19NO2S — CID 146634306

IUPAC(2,2-dimethyl-4-sulfanylbutyl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCC(C)(C)CCS
InChIInChI=1S/C9H19NO2S/c1-9(2,5-6-13)7-12-8(11)10(3)4/h13H,5-7H2,1-4H3
InChIKeyOMBIXTMJACYHQQ-UHFFFAOYSA-N
MW205.32 g/mol
LogP2.03
Rot. Bonds4

About (2,2-dimethyl-4-sulfanylbutyl) N,N-dimethylcarbamate

(2,2-dimethyl-4-sulfanylbutyl) N,N-dimethylcarbamate (PubChem CID 146634306) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is (2,2-dimethyl-4-sulfanylbutyl) N,N-dimethylcarbamate.

Molecular Properties

Compound Name(2,2-dimethyl-4-sulfanylbutyl) N,N-dimethylcarbamate
PubChem CID146634306
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name(2,2-dimethyl-4-sulfanylbutyl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCC(C)(C)CCS
InChIInChI=1S/C9H19NO2S/c1-9(2,5-6-13)7-12-8(11)10(3)4/h13H,5-7H2,1-4H3
InChIKeyOMBIXTMJACYHQQ-UHFFFAOYSA-N
XLogP2.03
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-methylbutyl) N,N-dimethylcarbamate
CID 79337457
(2-amino-3-hydroxy-2-methylpropyl) N,N-bis(sulfanyl)carbamate
CID 174158124
[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
CID 19743124
2-(dimethylamino)ethyl N,N-dimethylcarbamate
CID 15114748
(3R)-3-amino-3-methyl-5-sulfanylpentan-2-one
CID 146331601
(2-amino-2-methylpropyl) N-ethyl-N-methylcarbamate
CID 79337132
(4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate
CID 54059951
[4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] N,N-dimethylcarbamate
CID 21319239
2-fluoro-2-methyl-4-sulfanylbutanamide
CID 130198971
2,2-dibromoethyl N,N-dimethylcarbamate
CID 126673127
2-methyl-2-(2-sulfanylethyl)propanedioic acid
CID 87653761
2-methylsulfanylethyl N,N-dimethylcarbamate
CID 130699366

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-4-sulfanylbutyl) N,N-dimethylcarbamate?
The IUPAC name of (2,2-dimethyl-4-sulfanylbutyl) N,N-dimethylcarbamate (CID 146634306) is (2,2-dimethyl-4-sulfanylbutyl) N,N-dimethylcarbamate.
What is the SMILES notation for (2,2-dimethyl-4-sulfanylbutyl) N,N-dimethylcarbamate?
The canonical SMILES for (2,2-dimethyl-4-sulfanylbutyl) N,N-dimethylcarbamate is CN(C)C(=O)OCC(C)(C)CCS.
What is the InChIKey of (2,2-dimethyl-4-sulfanylbutyl) N,N-dimethylcarbamate?
The InChIKey is OMBIXTMJACYHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-9(2,5-6-13)7-12-8(11)10(3)4/h13H,5-7H2,1-4H3.
What are the key properties of (2,2-dimethyl-4-sulfanylbutyl) N,N-dimethylcarbamate?
(2,2-dimethyl-4-sulfanylbutyl) N,N-dimethylcarbamate has a molecular weight of 205.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-4-sulfanylbutyl) N,N-dimethylcarbamate is sourced from PubChem (CID 146634306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).