6-(4-iodophenyl)-2,2-dimethylhexane-3-thione

C14H19IS — CID 134309816

IUPAC6-(4-iodophenyl)-2,2-dimethylhexane-3-thione
SMILESCC(C)(C)C(=S)CCCc1ccc(I)cc1
InChIInChI=1S/C14H19IS/c1-14(2,3)13(16)6-4-5-11-7-9-12(15)10-8-11/h7-10H,4-6H2,1-3H3
InChIKeyXPVHXVJOABDTJV-UHFFFAOYSA-N
MW346.28 g/mol
LogP5.03
Rot. Bonds4

About 6-(4-iodophenyl)-2,2-dimethylhexane-3-thione

6-(4-iodophenyl)-2,2-dimethylhexane-3-thione (PubChem CID 134309816) has the molecular formula C14H19IS and a molecular weight of 346.28 g/mol. Its IUPAC name is 6-(4-iodophenyl)-2,2-dimethylhexane-3-thione.

Molecular Properties

Compound Name6-(4-iodophenyl)-2,2-dimethylhexane-3-thione
PubChem CID134309816
Molecular FormulaC14H19IS
Molecular Weight346.28 g/mol
Exact Mass346.03
IUPAC Name6-(4-iodophenyl)-2,2-dimethylhexane-3-thione
SMILESCC(C)(C)C(=S)CCCc1ccc(I)cc1
InChIInChI=1S/C14H19IS/c1-14(2,3)13(16)6-4-5-11-7-9-12(15)10-8-11/h7-10H,4-6H2,1-3H3
InChIKeyXPVHXVJOABDTJV-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.28
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-(4-iodophenyl)-2,2-dimethylhexane-3-thione 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-(4-iodophenyl)-6,6-dimethylheptan-4-one
CID 164972566
4-(4-iodophenyl)butanoic acid
CID 4645427
4-(4-iodophenyl)butanoate
CID 41097881
4-(4-iodophenyl)-N-methylbutanamide
CID 148600520
4-(4-tert-butylphenyl)butanethioamide
CID 83928746
1-iodo-4-octadecylbenzene
CID 141122271
tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate
CID 177072985
N-(2-amino-2-methylpropyl)-5-(4-iodophenyl)pentanamide
CID 119630034
4-(4-iodophenyl)butyl acetate
CID 67358099
tert-butyl (2S)-2,6-diamino-10-(4-iodophenyl)-7-oxodecanoate
CID 175997228
4-(4-iodophenyl)but-1-en-2-ol
CID 129142686
6-(4-iodophenyl)-2-methylhexan-3-ol
CID 65490172

Frequently Asked Questions

What is the IUPAC name of 6-(4-iodophenyl)-2,2-dimethylhexane-3-thione?
The IUPAC name of 6-(4-iodophenyl)-2,2-dimethylhexane-3-thione (CID 134309816) is 6-(4-iodophenyl)-2,2-dimethylhexane-3-thione.
What is the SMILES notation for 6-(4-iodophenyl)-2,2-dimethylhexane-3-thione?
The canonical SMILES for 6-(4-iodophenyl)-2,2-dimethylhexane-3-thione is CC(C)(C)C(=S)CCCc1ccc(I)cc1.
What is the InChIKey of 6-(4-iodophenyl)-2,2-dimethylhexane-3-thione?
The InChIKey is XPVHXVJOABDTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IS/c1-14(2,3)13(16)6-4-5-11-7-9-12(15)10-8-11/h7-10H,4-6H2,1-3H3.
What are the key properties of 6-(4-iodophenyl)-2,2-dimethylhexane-3-thione?
6-(4-iodophenyl)-2,2-dimethylhexane-3-thione has a molecular weight of 346.28 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-iodophenyl)-2,2-dimethylhexane-3-thione is sourced from PubChem (CID 134309816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).