azane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid

C13H23N3O3S2 — CID 174784405

IUPACazane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid
SMILESC=C.C=C.C=C.N.N.O=C(S)Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H5NO3S2.3C2H4.2H3N/c9-7(12)13-6-3-1-2-5(4-6)8(10)11;3*1-2;;/h1-4H,(H,9,12);3*1-2H2;2*1H3
InChIKeyUFQSDGJFLMJEOR-UHFFFAOYSA-N
MW333.48 g/mol
LogP5.47
Rot. Bonds2

About azane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid

azane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid (PubChem CID 174784405) has the molecular formula C13H23N3O3S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is azane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid.

Molecular Properties

Compound Nameazane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid
PubChem CID174784405
Molecular FormulaC13H23N3O3S2
Molecular Weight333.48 g/mol
Exact Mass333.12
IUPAC Nameazane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid
SMILESC=C.C=C.C=C.N.N.O=C(S)Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H5NO3S2.3C2H4.2H3N/c9-7(12)13-6-3-1-2-5(4-6)8(10)11;3*1-2;;/h1-4H,(H,9,12);3*1-2H2;2*1H3
InChIKeyUFQSDGJFLMJEOR-UHFFFAOYSA-N
XLogP5.47
TPSA130.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-(3-nitrophenyl) N-phenylcarbamothioate
CID 71371517
(3-nitrophenyl) carbamimidothioate
CID 102426730
S-phenyl 3-nitrobenzenecarbothioate
CID 11219131
S-(3-nitrophenyl) methanethioate
CID 91545239
2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid
CID 81228054
1-nitro-3-propan-2-ylsulfanylbenzene
CID 12505027
2-methyl-4-(3-nitrophenyl)sulfanylbutan-2-ol
CID 171071962
nitrobenzene;sulfanol
CID 174553859
2-[4-[(3-nitrophenyl)sulfanylmethyl]phenyl]acetic acid
CID 130409085
azane;1-methyl-3-nitrobenzene
CID 174504430
2-(3-nitrophenyl)sulfanylpropanenitrile
CID 130608330
3-nitrobenzoyl iodide
CID 87511250

Frequently Asked Questions

What is the IUPAC name of azane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid?
The IUPAC name of azane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid (CID 174784405) is azane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid.
What is the SMILES notation for azane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid?
The canonical SMILES for azane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid is C=C.C=C.C=C.N.N.O=C(S)Sc1cccc([N+](=O)[O-])c1.
What is the InChIKey of azane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid?
The InChIKey is UFQSDGJFLMJEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S2.3C2H4.2H3N/c9-7(12)13-6-3-1-2-5(4-6)8(10)11;3*1-2;;/h1-4H,(H,9,12);3*1-2H2;2*1H3.
What are the key properties of azane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid?
azane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid has a molecular weight of 333.48 g/mol, XLogP of 5.47, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid is sourced from PubChem (CID 174784405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).