isothiocyanatomethyl 2-(methyldisulfanyl)propyl carbonate

C7H11NO3S3 — CID 169030355

IUPACisothiocyanatomethyl 2-(methyldisulfanyl)propyl carbonate
SMILESCSSC(C)COC(=O)OCN=C=S
InChIInChI=1S/C7H11NO3S3/c1-6(14-13-2)3-10-7(9)11-4-8-5-12/h6H,3-4H2,1-2H3
InChIKeyCSYCEEMJAPNPNA-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.60
Rot. Bonds6

About isothiocyanatomethyl 2-(methyldisulfanyl)propyl carbonate

isothiocyanatomethyl 2-(methyldisulfanyl)propyl carbonate (PubChem CID 169030355) has the molecular formula C7H11NO3S3 and a molecular weight of 253.37 g/mol. Its IUPAC name is isothiocyanatomethyl 2-(methyldisulfanyl)propyl carbonate.

Molecular Properties

Compound Nameisothiocyanatomethyl 2-(methyldisulfanyl)propyl carbonate
PubChem CID169030355
Molecular FormulaC7H11NO3S3
Molecular Weight253.37 g/mol
Exact Mass252.99
IUPAC Nameisothiocyanatomethyl 2-(methyldisulfanyl)propyl carbonate
SMILESCSSC(C)COC(=O)OCN=C=S
InChIInChI=1S/C7H11NO3S3/c1-6(14-13-2)3-10-7(9)11-4-8-5-12/h6H,3-4H2,1-2H3
InChIKeyCSYCEEMJAPNPNA-UHFFFAOYSA-N
XLogP2.60
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.60
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 [(2R)-3-methyl-2-(methyldisulfanyl)butyl] carbonate
CID 154619249
bis(2-chloro-3-methylbutyl) carbonate
CID 162517104
bis(2-bromopropyl) carbonate
CID 87564450
[(2R)-2-(methyldisulfanyl)propyl] deuterioformate
CID 158623757
bis[2-(2-methoxypropoxy)propyl] carbonate
CID 139751195
2-hydroxypropyl 2-methylpropyl carbonate
CID 118462000
4-isothiocyanatobutan-2-ol
CID 130124679
cyanomethyl 2-methylpropyl carbonate
CID 155712779
2-methyl-6-(methyldisulfanyl)heptanoic acid
CID 87428440
[3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propyl carbonate
CID 58205591
methyl (2R)-2-isothiocyanatopropanoate
CID 7131461
hydroxy 2-methylpropyl carbonate
CID 140981524

Frequently Asked Questions

What is the IUPAC name of isothiocyanatomethyl 2-(methyldisulfanyl)propyl carbonate?
The IUPAC name of isothiocyanatomethyl 2-(methyldisulfanyl)propyl carbonate (CID 169030355) is isothiocyanatomethyl 2-(methyldisulfanyl)propyl carbonate.
What is the SMILES notation for isothiocyanatomethyl 2-(methyldisulfanyl)propyl carbonate?
The canonical SMILES for isothiocyanatomethyl 2-(methyldisulfanyl)propyl carbonate is CSSC(C)COC(=O)OCN=C=S.
What is the InChIKey of isothiocyanatomethyl 2-(methyldisulfanyl)propyl carbonate?
The InChIKey is CSYCEEMJAPNPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S3/c1-6(14-13-2)3-10-7(9)11-4-8-5-12/h6H,3-4H2,1-2H3.
What are the key properties of isothiocyanatomethyl 2-(methyldisulfanyl)propyl carbonate?
isothiocyanatomethyl 2-(methyldisulfanyl)propyl carbonate has a molecular weight of 253.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanatomethyl 2-(methyldisulfanyl)propyl carbonate is sourced from PubChem (CID 169030355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).