2,6-dibromo-5-dodecyl-3,4-dihydro-2H-thiopyran;ethane

C19H36Br2S — CID 145013688

IUPAC2,6-dibromo-5-dodecyl-3,4-dihydro-2H-thiopyran;ethane
SMILESCC.CCCCCCCCCCCCC1=C(Br)SC(Br)CC1
InChIInChI=1S/C17H30Br2S.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(18)20-17(15)19;1-2/h16H,2-14H2,1H3;1-2H3
InChIKeyHWQSUPJADIJZJD-UHFFFAOYSA-N
MW456.37 g/mol
LogP9.18
Rot. Bonds11

About 2,6-dibromo-5-dodecyl-3,4-dihydro-2H-thiopyran;ethane

2,6-dibromo-5-dodecyl-3,4-dihydro-2H-thiopyran;ethane (PubChem CID 145013688) has the molecular formula C19H36Br2S and a molecular weight of 456.37 g/mol. Its IUPAC name is 2,6-dibromo-5-dodecyl-3,4-dihydro-2H-thiopyran;ethane.

Molecular Properties

Compound Name2,6-dibromo-5-dodecyl-3,4-dihydro-2H-thiopyran;ethane
PubChem CID145013688
Molecular FormulaC19H36Br2S
Molecular Weight456.37 g/mol
Exact Mass454.09
IUPAC Name2,6-dibromo-5-dodecyl-3,4-dihydro-2H-thiopyran;ethane
SMILESCC.CCCCCCCCCCCCC1=C(Br)SC(Br)CC1
InChIInChI=1S/C17H30Br2S.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(18)20-17(15)19;1-2/h16H,2-14H2,1H3;1-2H3
InChIKeyHWQSUPJADIJZJD-UHFFFAOYSA-N
XLogP9.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.37
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,6-dibromo-5-dodecyl-3,4-dihydro-2H-thiopyran;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-diheptylcyclopropene
CID 557048
1-bromo-2-nonylcyclopropene
CID 22621660
1-butyl-2-hexylcyclopropene
CID 134897823
1,2-dihexylcyclohexene
CID 19795043
ethane;2-ethyl-1-heptyl-3-methylcyclohexene;propane
CID 143434835
(1Z)-1,2-dipentylcyclononene
CID 134981785
2-bromo-3-butylcyclopent-2-ene-1-carbaldehyde
CID 174498633
1,4-dimethyl-2-pentylcyclohexene
CID 175171026
2,5-dibromo-3,4-didecylthiophene
CID 59856343
1-bromononadecane
CID 20496
1-bromooctane
CID 159764808
1-bromooctadecane
CID 8218

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-5-dodecyl-3,4-dihydro-2H-thiopyran;ethane?
The IUPAC name of 2,6-dibromo-5-dodecyl-3,4-dihydro-2H-thiopyran;ethane (CID 145013688) is 2,6-dibromo-5-dodecyl-3,4-dihydro-2H-thiopyran;ethane.
What is the SMILES notation for 2,6-dibromo-5-dodecyl-3,4-dihydro-2H-thiopyran;ethane?
The canonical SMILES for 2,6-dibromo-5-dodecyl-3,4-dihydro-2H-thiopyran;ethane is CC.CCCCCCCCCCCCC1=C(Br)SC(Br)CC1.
What is the InChIKey of 2,6-dibromo-5-dodecyl-3,4-dihydro-2H-thiopyran;ethane?
The InChIKey is HWQSUPJADIJZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30Br2S.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(18)20-17(15)19;1-2/h16H,2-14H2,1H3;1-2H3.
What are the key properties of 2,6-dibromo-5-dodecyl-3,4-dihydro-2H-thiopyran;ethane?
2,6-dibromo-5-dodecyl-3,4-dihydro-2H-thiopyran;ethane has a molecular weight of 456.37 g/mol, XLogP of 9.18, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-5-dodecyl-3,4-dihydro-2H-thiopyran;ethane is sourced from PubChem (CID 145013688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).