2-chloro-3,3-dimethyl-2-methylsulfanylhex-4-ynamide

C9H14ClNOS — CID 140583009

IUPAC2-chloro-3,3-dimethyl-2-methylsulfanylhex-4-ynamide
SMILESCC#CC(C)(C)C(Cl)(SC)C(N)=O
InChIInChI=1S/C9H14ClNOS/c1-5-6-8(2,3)9(10,13-4)7(11)12/h1-4H3,(H2,11,12)
InChIKeyXZGAGABCXJIGBR-UHFFFAOYSA-N
MW219.74 g/mol
LogP1.82
Rot. Bonds3

About 2-chloro-3,3-dimethyl-2-methylsulfanylhex-4-ynamide

2-chloro-3,3-dimethyl-2-methylsulfanylhex-4-ynamide (PubChem CID 140583009) has the molecular formula C9H14ClNOS and a molecular weight of 219.74 g/mol. Its IUPAC name is 2-chloro-3,3-dimethyl-2-methylsulfanylhex-4-ynamide.

Molecular Properties

Compound Name2-chloro-3,3-dimethyl-2-methylsulfanylhex-4-ynamide
PubChem CID140583009
Molecular FormulaC9H14ClNOS
Molecular Weight219.74 g/mol
Exact Mass219.05
IUPAC Name2-chloro-3,3-dimethyl-2-methylsulfanylhex-4-ynamide
SMILESCC#CC(C)(C)C(Cl)(SC)C(N)=O
InChIInChI=1S/C9H14ClNOS/c1-5-6-8(2,3)9(10,13-4)7(11)12/h1-4H3,(H2,11,12)
InChIKeyXZGAGABCXJIGBR-UHFFFAOYSA-N
XLogP1.82
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.74
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-methylsulfanylpropanamide
CID 21150551
2-chloro-2-methylpropanamide;hydrochloride
CID 141117317
2,2-dimethyl-3-methylsulfanylpropanamide
CID 89453216
2,2,2-trichloroacetamide
CID 71309866
(1-amino-2-methyl-1-oxopropan-2-yl)azanium;chloromethane
CID 143623882
2-methyl-2-prop-1-ynylpropanedioic acid
CID 71363098
3,3-dimethylhex-4-yn-2-one
CID 20642845
ethyl 2-ethyl-2-methylpent-3-ynoate
CID 118907362
azane;bis(2,2-dimethylpropanamide);platinum;tetranitrate
CID 10930987
4,4,5,5,6,6-hexamethylhept-2-yne
CID 58944279
acetyl chloride;2,2-dimethylpropanamide
CID 157270629
2-amino-2-methylpent-3-yn-1-ol;hydrochloride
CID 87878432

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,3-dimethyl-2-methylsulfanylhex-4-ynamide?
The IUPAC name of 2-chloro-3,3-dimethyl-2-methylsulfanylhex-4-ynamide (CID 140583009) is 2-chloro-3,3-dimethyl-2-methylsulfanylhex-4-ynamide.
What is the SMILES notation for 2-chloro-3,3-dimethyl-2-methylsulfanylhex-4-ynamide?
The canonical SMILES for 2-chloro-3,3-dimethyl-2-methylsulfanylhex-4-ynamide is CC#CC(C)(C)C(Cl)(SC)C(N)=O.
What is the InChIKey of 2-chloro-3,3-dimethyl-2-methylsulfanylhex-4-ynamide?
The InChIKey is XZGAGABCXJIGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNOS/c1-5-6-8(2,3)9(10,13-4)7(11)12/h1-4H3,(H2,11,12).
What are the key properties of 2-chloro-3,3-dimethyl-2-methylsulfanylhex-4-ynamide?
2-chloro-3,3-dimethyl-2-methylsulfanylhex-4-ynamide has a molecular weight of 219.74 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,3-dimethyl-2-methylsulfanylhex-4-ynamide is sourced from PubChem (CID 140583009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).