(2Z,4Z)-6-bromo-4-(2,2-dimethyl-1-oxothian-4-yl)hexa-2,4-dien-1-amine

C13H22BrNOS — CID 130349172

IUPAC(2Z,4Z)-6-bromo-4-(2,2-dimethyl-1-oxothian-4-yl)hexa-2,4-dien-1-amine
SMILESCC1(C)CC(C(/C=C\CN)=C/CBr)CCS1=O
InChIInChI=1S/C13H22BrNOS/c1-13(2)10-12(6-9-17(13)16)11(5-7-14)4-3-8-15/h3-5,12H,6-10,15H2,1-2H3/b4-3-,11-5+
InChIKeyRTBCXQBUCOVSGL-LDTZZKCISA-N
MW320.30 g/mol
LogP2.76
Rot. Bonds4

About (2Z,4Z)-6-bromo-4-(2,2-dimethyl-1-oxothian-4-yl)hexa-2,4-dien-1-amine

(2Z,4Z)-6-bromo-4-(2,2-dimethyl-1-oxothian-4-yl)hexa-2,4-dien-1-amine (PubChem CID 130349172) has the molecular formula C13H22BrNOS and a molecular weight of 320.30 g/mol. Its IUPAC name is (2Z,4Z)-6-bromo-4-(2,2-dimethyl-1-oxothian-4-yl)hexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(2Z,4Z)-6-bromo-4-(2,2-dimethyl-1-oxothian-4-yl)hexa-2,4-dien-1-amine
PubChem CID130349172
Molecular FormulaC13H22BrNOS
Molecular Weight320.30 g/mol
Exact Mass319.06
IUPAC Name(2Z,4Z)-6-bromo-4-(2,2-dimethyl-1-oxothian-4-yl)hexa-2,4-dien-1-amine
SMILESCC1(C)CC(C(/C=C\CN)=C/CBr)CCS1=O
InChIInChI=1S/C13H22BrNOS/c1-13(2)10-12(6-9-17(13)16)11(5-7-14)4-3-8-15/h3-5,12H,6-10,15H2,1-2H3/b4-3-,11-5+
InChIKeyRTBCXQBUCOVSGL-LDTZZKCISA-N
XLogP2.76
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-6-bromo-4-(2,2-dimethyl-1-oxothian-4-yl)hexa-2,4-dien-1-amine?
The IUPAC name of (2Z,4Z)-6-bromo-4-(2,2-dimethyl-1-oxothian-4-yl)hexa-2,4-dien-1-amine (CID 130349172) is (2Z,4Z)-6-bromo-4-(2,2-dimethyl-1-oxothian-4-yl)hexa-2,4-dien-1-amine.
What is the SMILES notation for (2Z,4Z)-6-bromo-4-(2,2-dimethyl-1-oxothian-4-yl)hexa-2,4-dien-1-amine?
The canonical SMILES for (2Z,4Z)-6-bromo-4-(2,2-dimethyl-1-oxothian-4-yl)hexa-2,4-dien-1-amine is CC1(C)CC(C(/C=C\CN)=C/CBr)CCS1=O.
What is the InChIKey of (2Z,4Z)-6-bromo-4-(2,2-dimethyl-1-oxothian-4-yl)hexa-2,4-dien-1-amine?
The InChIKey is RTBCXQBUCOVSGL-LDTZZKCISA-N. The full InChI is InChI=1S/C13H22BrNOS/c1-13(2)10-12(6-9-17(13)16)11(5-7-14)4-3-8-15/h3-5,12H,6-10,15H2,1-2H3/b4-3-,11-5+.
What are the key properties of (2Z,4Z)-6-bromo-4-(2,2-dimethyl-1-oxothian-4-yl)hexa-2,4-dien-1-amine?
(2Z,4Z)-6-bromo-4-(2,2-dimethyl-1-oxothian-4-yl)hexa-2,4-dien-1-amine has a molecular weight of 320.30 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-6-bromo-4-(2,2-dimethyl-1-oxothian-4-yl)hexa-2,4-dien-1-amine is sourced from PubChem (CID 130349172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).