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

C14H26N2O3S — CID 145185381

IUPACethane;N-[(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-].CC
InChIInChI=1S/C12H20N2O3S.C2H6/c1-3-4-12(14(15)16)10(2)18-13-9-11-5-7-17-8-6-11;1-2/h3-4,11,13H,5-9H2,1-2H3;1-2H3/b4-3-,12-10-;
InChIKeyGPINWCDOZLKCKH-RYMTYUSESA-N
MW302.44 g/mol
LogP3.76
Rot. Bonds6

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

ethane;N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine (PubChem CID 145185381) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is ethane;N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine.

Molecular Properties

Compound Nameethane;N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine
PubChem CID145185381
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Nameethane;N-[(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-].CC
InChIInChI=1S/C12H20N2O3S.C2H6/c1-3-4-12(14(15)16)10(2)18-13-9-11-5-7-17-8-6-11;1-2/h3-4,11,13H,5-9H2,1-2H3;1-2H3/b4-3-,12-10-;
InChIKeyGPINWCDOZLKCKH-RYMTYUSESA-N
XLogP3.76
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.76
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 ethane;N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine?
The IUPAC name of ethane;N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine (CID 145185381) is ethane;N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine.
What is the SMILES notation for ethane;N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine?
The canonical SMILES for ethane;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-].CC.
What is the InChIKey of ethane;N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine?
The InChIKey is GPINWCDOZLKCKH-RYMTYUSESA-N. The full InChI is InChI=1S/C12H20N2O3S.C2H6/c1-3-4-12(14(15)16)10(2)18-13-9-11-5-7-17-8-6-11;1-2/h3-4,11,13H,5-9H2,1-2H3;1-2H3/b4-3-,12-10-;.
What are the key properties of ethane;N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine?
ethane;N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine has a molecular weight of 302.44 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine is sourced from PubChem (CID 145185381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).