[5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-yl]methanol

C11H16N2O4S2 — CID 70401206

IUPAC[5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-yl]methanol
SMILESCSC(=C[N+](=O)[O-])NCCSCc1ccc(CO)o1
InChIInChI=1S/C11H16N2O4S2/c1-18-11(6-13(15)16)12-4-5-19-8-10-3-2-9(7-14)17-10/h2-3,6,12,14H,4-5,7-8H2,1H3
InChIKeyIASILKVDEBTERX-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.03
Rot. Bonds9

About [5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-yl]methanol

[5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-yl]methanol (PubChem CID 70401206) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is [5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-yl]methanol.

Molecular Properties

Compound Name[5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-yl]methanol
PubChem CID70401206
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC Name[5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-yl]methanol
SMILESCSC(=C[N+](=O)[O-])NCCSCc1ccc(CO)o1
InChIInChI=1S/C11H16N2O4S2/c1-18-11(6-13(15)16)12-4-5-19-8-10-3-2-9(7-14)17-10/h2-3,6,12,14H,4-5,7-8H2,1H3
InChIKeyIASILKVDEBTERX-UHFFFAOYSA-N
XLogP2.03
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine
CID 20559411
(Z)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 3036985
5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate
CID 139594610
sodium (Z)-1-[2-[[5-[[bis(trideuteriomethyl)amino]methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenolate
CID 71315176
2-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]pyridin-3-ol
CID 70620345
N,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine
CID 70514260
5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde
CID 85370101
(E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide
CID 91873244
N-methyl-N-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]nitrous amide
CID 175674039
calcium;acetic acid;(Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 173157323
1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70573052
1-N-[2-[[5-(diethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 88783918

Frequently Asked Questions

What is the IUPAC name of [5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-yl]methanol?
The IUPAC name of [5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-yl]methanol (CID 70401206) is [5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-yl]methanol.
What is the SMILES notation for [5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-yl]methanol?
The canonical SMILES for [5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-yl]methanol is CSC(=C[N+](=O)[O-])NCCSCc1ccc(CO)o1.
What is the InChIKey of [5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-yl]methanol?
The InChIKey is IASILKVDEBTERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c1-18-11(6-13(15)16)12-4-5-19-8-10-3-2-9(7-14)17-10/h2-3,6,12,14H,4-5,7-8H2,1H3.
What are the key properties of [5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-yl]methanol?
[5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-yl]methanol has a molecular weight of 304.39 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-yl]methanol is sourced from PubChem (CID 70401206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).