carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane

C9H17Cl4NOS — CID 88763879

IUPACcarbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane
SMILESCCC(C)(C)C(Cl)CC(Cl)(Cl)Cl.NC(=O)S
InChIInChI=1S/C8H14Cl4.CH3NOS/c1-4-7(2,3)6(9)5-8(10,11)12;2-1(3)4/h6H,4-5H2,1-3H3;(H3,2,3,4)
InChIKeyNHQMPHJVYDHINW-UHFFFAOYSA-N
MW329.12 g/mol
LogP4.79
Rot. Bonds3

About carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane

carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane (PubChem CID 88763879) has the molecular formula C9H17Cl4NOS and a molecular weight of 329.12 g/mol. Its IUPAC name is carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane.

Molecular Properties

Compound Namecarbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane
PubChem CID88763879
Molecular FormulaC9H17Cl4NOS
Molecular Weight329.12 g/mol
Exact Mass326.98
IUPAC Namecarbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane
SMILESCCC(C)(C)C(Cl)CC(Cl)(Cl)Cl.NC(=O)S
InChIInChI=1S/C8H14Cl4.CH3NOS/c1-4-7(2,3)6(9)5-8(10,11)12;2-1(3)4/h6H,4-5H2,1-3H3;(H3,2,3,4)
InChIKeyNHQMPHJVYDHINW-UHFFFAOYSA-N
XLogP4.79
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.12
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate
CID 57055577
5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid
CID 88786407
5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid
CID 88786161
methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate
CID 12810694
(2R)-2-hydroxy-3,3-dimethylpentanamide
CID 126746768
ethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate
CID 23313861
bis(carbamothioic S-acid);bis(2-methylpropane);propane
CID 173455372
(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
sodium;bis(carbamothioic S-acid);hydride;propane
CID 173458343
6,8,8,8-tetrachloro-5-(hydroxymethyl)-5-methyl-3-oxooctanoic acid
CID 88763948
ethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate
CID 151795135

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane?
The IUPAC name of carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane (CID 88763879) is carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane.
What is the SMILES notation for carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane?
The canonical SMILES for carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane is CCC(C)(C)C(Cl)CC(Cl)(Cl)Cl.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane?
The InChIKey is NHQMPHJVYDHINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Cl4.CH3NOS/c1-4-7(2,3)6(9)5-8(10,11)12;2-1(3)4/h6H,4-5H2,1-3H3;(H3,2,3,4).
What are the key properties of carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane?
carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane has a molecular weight of 329.12 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane is sourced from PubChem (CID 88763879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).