methyl N-(phenyldisulfanyl)carbamate

C8H9NO2S2 — CID 88680071

IUPACmethyl N-(phenyldisulfanyl)carbamate
SMILESCOC(=O)NSSc1ccccc1
InChIInChI=1S/C8H9NO2S2/c1-11-8(10)9-13-12-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
InChIKeyPWYWSUVTSSECAM-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.70
Rot. Bonds3

About methyl N-(phenyldisulfanyl)carbamate

methyl N-(phenyldisulfanyl)carbamate (PubChem CID 88680071) has the molecular formula C8H9NO2S2 and a molecular weight of 215.30 g/mol. Its IUPAC name is methyl N-(phenyldisulfanyl)carbamate.

Molecular Properties

Compound Namemethyl N-(phenyldisulfanyl)carbamate
PubChem CID88680071
Molecular FormulaC8H9NO2S2
Molecular Weight215.30 g/mol
Exact Mass215.01
IUPAC Namemethyl N-(phenyldisulfanyl)carbamate
SMILESCOC(=O)NSSc1ccccc1
InChIInChI=1S/C8H9NO2S2/c1-11-8(10)9-13-12-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
InChIKeyPWYWSUVTSSECAM-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(phenyldisulfanyl)oxamide
CID 19891866
methyl N-(phenylsulfanylamino)carbamate
CID 21160766
methyl phenylsulfanylformate
CID 10241190
methyl N-[(Z)-1-phenylsulfanylprop-1-en-2-yl]carbamate
CID 12963032
tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate
CID 118908988
phenyl (1E)-N-(methoxycarbonylamino)-2-phenylethanimidothioate
CID 86742732
methyl 2-phenylsulfanylprop-2-enoate
CID 15570459
tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate
CID 23303676
S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 58517097
methyl 2-methylprop-2-enoate;phenylsulfanylbenzene
CID 174614138
CID 174380290
CID 174380290
CID 68594224
CID 68594224

Frequently Asked Questions

What is the IUPAC name of methyl N-(phenyldisulfanyl)carbamate?
The IUPAC name of methyl N-(phenyldisulfanyl)carbamate (CID 88680071) is methyl N-(phenyldisulfanyl)carbamate.
What is the SMILES notation for methyl N-(phenyldisulfanyl)carbamate?
The canonical SMILES for methyl N-(phenyldisulfanyl)carbamate is COC(=O)NSSc1ccccc1.
What is the InChIKey of methyl N-(phenyldisulfanyl)carbamate?
The InChIKey is PWYWSUVTSSECAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S2/c1-11-8(10)9-13-12-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10).
What are the key properties of methyl N-(phenyldisulfanyl)carbamate?
methyl N-(phenyldisulfanyl)carbamate has a molecular weight of 215.30 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(phenyldisulfanyl)carbamate is sourced from PubChem (CID 88680071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).