isothiocyanatomethyl [(2R)-3-methyl-2-(methyldisulfanyl)butyl] carbonate

C9H15NO3S3 — CID 154619249

IUPACisothiocyanatomethyl [(2R)-3-methyl-2-(methyldisulfanyl)butyl] carbonate
SMILESCSS[C@@H](COC(=O)OCN=C=S)C(C)C
InChIInChI=1S/C9H15NO3S3/c1-7(2)8(16-15-3)4-12-9(11)13-5-10-6-14/h7-8H,4-5H2,1-3H3/t8-/m0/s1
InChIKeySXCFCZBJWZTLHI-QMMMGPOBSA-N
MW281.42 g/mol
LogP3.24
Rot. Bonds7

About isothiocyanatomethyl [(2R)-3-methyl-2-(methyldisulfanyl)butyl] carbonate

isothiocyanatomethyl [(2R)-3-methyl-2-(methyldisulfanyl)butyl] carbonate (PubChem CID 154619249) has the molecular formula C9H15NO3S3 and a molecular weight of 281.42 g/mol. Its IUPAC name is isothiocyanatomethyl [(2R)-3-methyl-2-(methyldisulfanyl)butyl] carbonate.

Molecular Properties

Compound Nameisothiocyanatomethyl [(2R)-3-methyl-2-(methyldisulfanyl)butyl] carbonate
PubChem CID154619249
Molecular FormulaC9H15NO3S3
Molecular Weight281.42 g/mol
Exact Mass281.02
IUPAC Nameisothiocyanatomethyl [(2R)-3-methyl-2-(methyldisulfanyl)butyl] carbonate
SMILESCSS[C@@H](COC(=O)OCN=C=S)C(C)C
InChIInChI=1S/C9H15NO3S3/c1-7(2)8(16-15-3)4-12-9(11)13-5-10-6-14/h7-8H,4-5H2,1-3H3/t8-/m0/s1
InChIKeySXCFCZBJWZTLHI-QMMMGPOBSA-N
XLogP3.24
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

isothiocyanatomethyl 2-(methyldisulfanyl)propyl carbonate
CID 169030355
bis(2-chloro-3-methylbutyl) carbonate
CID 162517104
S-[(2S)-3-methyl-2-(methyldisulfanyl)butyl] ethanethioate
CID 154619334
[(2R)-3-methyl-2-(methyldisulfanyl)butyl] N-[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 168894714
(3R)-1-fluoro-4-methyl-3-(methyldisulfanyl)pentane
CID 155048606
bis(2-bromopropyl) carbonate
CID 87564450
isocyanatomethyl 2-isocyanatopropanoate;methane
CID 160637378
methyl (2S)-2-isothiocyanato-4-methylsulfanylbutanoate
CID 7129347
bis[2-(2-methoxypropoxy)propyl] carbonate
CID 139751195
4-isothiocyanatobutan-2-ol
CID 130124679
2-hydroxypropyl 2-methylpropyl carbonate
CID 118462000
cyanomethyl 2-methylpropyl carbonate
CID 155712779

Frequently Asked Questions

What is the IUPAC name of isothiocyanatomethyl [(2R)-3-methyl-2-(methyldisulfanyl)butyl] carbonate?
The IUPAC name of isothiocyanatomethyl [(2R)-3-methyl-2-(methyldisulfanyl)butyl] carbonate (CID 154619249) is isothiocyanatomethyl [(2R)-3-methyl-2-(methyldisulfanyl)butyl] carbonate.
What is the SMILES notation for isothiocyanatomethyl [(2R)-3-methyl-2-(methyldisulfanyl)butyl] carbonate?
The canonical SMILES for isothiocyanatomethyl [(2R)-3-methyl-2-(methyldisulfanyl)butyl] carbonate is CSS[C@@H](COC(=O)OCN=C=S)C(C)C.
What is the InChIKey of isothiocyanatomethyl [(2R)-3-methyl-2-(methyldisulfanyl)butyl] carbonate?
The InChIKey is SXCFCZBJWZTLHI-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO3S3/c1-7(2)8(16-15-3)4-12-9(11)13-5-10-6-14/h7-8H,4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of isothiocyanatomethyl [(2R)-3-methyl-2-(methyldisulfanyl)butyl] carbonate?
isothiocyanatomethyl [(2R)-3-methyl-2-(methyldisulfanyl)butyl] carbonate has a molecular weight of 281.42 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanatomethyl [(2R)-3-methyl-2-(methyldisulfanyl)butyl] carbonate is sourced from PubChem (CID 154619249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).