N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine

C12H20N2O3S — CID 145185382

IUPACN-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine
SMILESC/C=C\C(=C(/C)SNCC1CCOCC1)[N+](=O)[O-]
InChIInChI=1S/C12H20N2O3S/c1-3-4-12(14(15)16)10(2)18-13-9-11-5-7-17-8-6-11/h3-4,11,13H,5-9H2,1-2H3/b4-3-,12-10-
InChIKeyZZIQEXJKJXOOLC-PVMLHGRISA-N
MW272.37 g/mol
LogP2.74
Rot. Bonds6

About N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine

N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine (PubChem CID 145185382) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine.

Molecular Properties

Compound NameN-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine
PubChem CID145185382
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC NameN-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine
SMILESC/C=C\C(=C(/C)SNCC1CCOCC1)[N+](=O)[O-]
InChIInChI=1S/C12H20N2O3S/c1-3-4-12(14(15)16)10(2)18-13-9-11-5-7-17-8-6-11/h3-4,11,13H,5-9H2,1-2H3/b4-3-,12-10-
InChIKeyZZIQEXJKJXOOLC-PVMLHGRISA-N
XLogP2.74
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine?
The IUPAC name of N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine (CID 145185382) is N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine.
What is the SMILES notation for N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine?
The canonical SMILES for N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine is C/C=C\C(=C(/C)SNCC1CCOCC1)[N+](=O)[O-].
What is the InChIKey of N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine?
The InChIKey is ZZIQEXJKJXOOLC-PVMLHGRISA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-3-4-12(14(15)16)10(2)18-13-9-11-5-7-17-8-6-11/h3-4,11,13H,5-9H2,1-2H3/b4-3-,12-10-.
What are the key properties of N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine?
N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine has a molecular weight of 272.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine is sourced from PubChem (CID 145185382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).