S-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate

C9H15Cl4NOS — CID 57055577

IUPACS-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate
SMILESCC(C)(CCSC(N)=O)C(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C9H15Cl4NOS/c1-8(2,3-4-16-7(14)15)6(10)5-9(11,12)13/h6H,3-5H2,1-2H3,(H2,14,15)
InChIKeyMGMLBVQFPFMWEU-UHFFFAOYSA-N
MW327.10 g/mol
LogP4.58
Rot. Bonds5

About S-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate

S-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate (PubChem CID 57055577) has the molecular formula C9H15Cl4NOS and a molecular weight of 327.10 g/mol. Its IUPAC name is S-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate.

Molecular Properties

Compound NameS-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate
PubChem CID57055577
Molecular FormulaC9H15Cl4NOS
Molecular Weight327.10 g/mol
Exact Mass324.96
IUPAC NameS-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate
SMILESCC(C)(CCSC(N)=O)C(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C9H15Cl4NOS/c1-8(2,3-4-16-7(14)15)6(10)5-9(11,12)13/h6H,3-5H2,1-2H3,(H2,14,15)
InChIKeyMGMLBVQFPFMWEU-UHFFFAOYSA-N
XLogP4.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate 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

carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane
CID 88763879
5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid
CID 88786161
5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid
CID 88786407
ethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate
CID 151795135
methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate
CID 12810694
ethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate
CID 23313861
S-propyl carbamothioate;dihydrochloride
CID 88720488
(2,3,5,6-tetrafluorophenyl)methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate
CID 19786048
(3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate
CID 54000646
6,8,8,8-tetrachloro-5-(hydroxymethyl)-5-methyl-3-oxooctanoic acid
CID 88763948
2-amino-4-(3,3-dimethylbutylsulfanyl)butanamide
CID 170770650
ethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate
CID 13020518

Frequently Asked Questions

What is the IUPAC name of S-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate?
The IUPAC name of S-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate (CID 57055577) is S-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate.
What is the SMILES notation for S-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate?
The canonical SMILES for S-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate is CC(C)(CCSC(N)=O)C(Cl)CC(Cl)(Cl)Cl.
What is the InChIKey of S-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate?
The InChIKey is MGMLBVQFPFMWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl4NOS/c1-8(2,3-4-16-7(14)15)6(10)5-9(11,12)13/h6H,3-5H2,1-2H3,(H2,14,15).
What are the key properties of S-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate?
S-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate has a molecular weight of 327.10 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate is sourced from PubChem (CID 57055577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).