1,1-bis(methylsulfanyl)-2-nitroethene;methane;tricyclo[2.1.0.01,3]pentane

C10H17NO2S2 — CID 159481124

IUPAC1,1-bis(methylsulfanyl)-2-nitroethene;methane;tricyclo[2.1.0.01,3]pentane
SMILESC.C1C2C3CC123.CSC(=C[N+](=O)[O-])SC
InChIInChI=1S/C5H6.C4H7NO2S2.CH4/c1-3-4-2-5(1,3)4;1-8-4(9-2)3-5(6)7;/h3-4H,1-2H2;3H,1-2H3;1H4
InChIKeyLXABCKPYMYVWQJ-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.45
Rot. Bonds3

About 1,1-bis(methylsulfanyl)-2-nitroethene;methane;tricyclo[2.1.0.01,3]pentane

1,1-bis(methylsulfanyl)-2-nitroethene;methane;tricyclo[2.1.0.01,3]pentane (PubChem CID 159481124) has the molecular formula C10H17NO2S2 and a molecular weight of 247.38 g/mol. Its IUPAC name is 1,1-bis(methylsulfanyl)-2-nitroethene;methane;tricyclo[2.1.0.01,3]pentane.

Molecular Properties

Compound Name1,1-bis(methylsulfanyl)-2-nitroethene;methane;tricyclo[2.1.0.01,3]pentane
PubChem CID159481124
Molecular FormulaC10H17NO2S2
Molecular Weight247.38 g/mol
Exact Mass247.07
IUPAC Name1,1-bis(methylsulfanyl)-2-nitroethene;methane;tricyclo[2.1.0.01,3]pentane
SMILESC.C1C2C3CC123.CSC(=C[N+](=O)[O-])SC
InChIInChI=1S/C5H6.C4H7NO2S2.CH4/c1-3-4-2-5(1,3)4;1-8-4(9-2)3-5(6)7;/h3-4H,1-2H2;3H,1-2H3;1H4
InChIKeyLXABCKPYMYVWQJ-UHFFFAOYSA-N
XLogP3.45
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-methylsulfanyl-1-methylsulfinyl-2-nitroethene
CID 10130230
N-methyl-N-(1-methylsulfanyl-2-nitroethenyl)cyclohexanamine
CID 69073431
1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine
CID 131668153
2,3-dimethyl-1,4-dinitrobuta-1,3-diene
CID 71423642
N-(cyclohexylmethyl)-1-methylsulfanyl-2-nitroethenamine
CID 69073433
(Z)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine
CID 142086855
(Z)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-methylsulfanyl-2-nitroethenamine
CID 142086890
(3S)-1,1,3-trimethyl-N-[(Z)-1-methylsulfanyl-2-nitroethenyl]-2,3-dihydroinden-4-amine
CID 5391373
2-methyl-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine
CID 4516477
(E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene
CID 134875400
sodium (Z)-1-nitroprop-1-en-2-olate
CID 84818696
1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine
CID 67621511

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(methylsulfanyl)-2-nitroethene;methane;tricyclo[2.1.0.01,3]pentane?
The IUPAC name of 1,1-bis(methylsulfanyl)-2-nitroethene;methane;tricyclo[2.1.0.01,3]pentane (CID 159481124) is 1,1-bis(methylsulfanyl)-2-nitroethene;methane;tricyclo[2.1.0.01,3]pentane.
What is the SMILES notation for 1,1-bis(methylsulfanyl)-2-nitroethene;methane;tricyclo[2.1.0.01,3]pentane?
The canonical SMILES for 1,1-bis(methylsulfanyl)-2-nitroethene;methane;tricyclo[2.1.0.01,3]pentane is C.C1C2C3CC123.CSC(=C[N+](=O)[O-])SC.
What is the InChIKey of 1,1-bis(methylsulfanyl)-2-nitroethene;methane;tricyclo[2.1.0.01,3]pentane?
The InChIKey is LXABCKPYMYVWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6.C4H7NO2S2.CH4/c1-3-4-2-5(1,3)4;1-8-4(9-2)3-5(6)7;/h3-4H,1-2H2;3H,1-2H3;1H4.
What are the key properties of 1,1-bis(methylsulfanyl)-2-nitroethene;methane;tricyclo[2.1.0.01,3]pentane?
1,1-bis(methylsulfanyl)-2-nitroethene;methane;tricyclo[2.1.0.01,3]pentane has a molecular weight of 247.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(methylsulfanyl)-2-nitroethene;methane;tricyclo[2.1.0.01,3]pentane is sourced from PubChem (CID 159481124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).