(4S,5S)-4,5-dimethyl-1,3-dithiolane-2-carbonyl chloride

C6H9ClOS2 — CID 45081740

IUPAC(4S,5S)-4,5-dimethyl-1,3-dithiolane-2-carbonyl chloride
SMILESC[C@@H]1SC(C(=O)Cl)S[C@H]1C
InChIInChI=1S/C6H9ClOS2/c1-3-4(2)10-6(9-3)5(7)8/h3-4,6H,1-2H3/t3-,4-/m0/s1
InChIKeyVYQBFMUHAIBYLF-IMJSIDKUSA-N
MW196.72 g/mol
LogP2.33
Rot. Bonds1

About (4S,5S)-4,5-dimethyl-1,3-dithiolane-2-carbonyl chloride

(4S,5S)-4,5-dimethyl-1,3-dithiolane-2-carbonyl chloride (PubChem CID 45081740) has the molecular formula C6H9ClOS2 and a molecular weight of 196.72 g/mol. Its IUPAC name is (4S,5S)-4,5-dimethyl-1,3-dithiolane-2-carbonyl chloride.

Molecular Properties

Compound Name(4S,5S)-4,5-dimethyl-1,3-dithiolane-2-carbonyl chloride
PubChem CID45081740
Molecular FormulaC6H9ClOS2
Molecular Weight196.72 g/mol
Exact Mass195.98
IUPAC Name(4S,5S)-4,5-dimethyl-1,3-dithiolane-2-carbonyl chloride
SMILESC[C@@H]1SC(C(=O)Cl)S[C@H]1C
InChIInChI=1S/C6H9ClOS2/c1-3-4(2)10-6(9-3)5(7)8/h3-4,6H,1-2H3/t3-,4-/m0/s1
InChIKeyVYQBFMUHAIBYLF-IMJSIDKUSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.72
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-methylthiirane-2-carboxylic acid
CID 55302886
CID 175730085
CID 175730085
(4,5-dimethyl-1,3-dithiolan-2-yl)methanol
CID 23389974
[(2R,5S,6R)-5,6-dimethyl-1,4-dithian-2-yl] 2-chloroacetate
CID 129390561
N-carbonochloridoyl-N-methylcarbamoyl chloride
CID 15555334
(1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride
CID 89393215
(5,6-dimethyl-1,4-dithian-2-yl) 2-chloropropanoate
CID 59638024
acetyl chloride;methane
CID 161264261
carbonochloridic acid;methanol
CID 159093381
bis(carbonochloridic acid);ethane
CID 175169391
carbonyl dichloride;propan-2-one
CID 161102507
methyl 2-[(2S,4S)-4-(2-methoxy-2-oxoethyl)thietan-2-yl]acetate
CID 70342297

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4,5-dimethyl-1,3-dithiolane-2-carbonyl chloride?
The IUPAC name of (4S,5S)-4,5-dimethyl-1,3-dithiolane-2-carbonyl chloride (CID 45081740) is (4S,5S)-4,5-dimethyl-1,3-dithiolane-2-carbonyl chloride.
What is the SMILES notation for (4S,5S)-4,5-dimethyl-1,3-dithiolane-2-carbonyl chloride?
The canonical SMILES for (4S,5S)-4,5-dimethyl-1,3-dithiolane-2-carbonyl chloride is C[C@@H]1SC(C(=O)Cl)S[C@H]1C.
What is the InChIKey of (4S,5S)-4,5-dimethyl-1,3-dithiolane-2-carbonyl chloride?
The InChIKey is VYQBFMUHAIBYLF-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H9ClOS2/c1-3-4(2)10-6(9-3)5(7)8/h3-4,6H,1-2H3/t3-,4-/m0/s1.
What are the key properties of (4S,5S)-4,5-dimethyl-1,3-dithiolane-2-carbonyl chloride?
(4S,5S)-4,5-dimethyl-1,3-dithiolane-2-carbonyl chloride has a molecular weight of 196.72 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4,5-dimethyl-1,3-dithiolane-2-carbonyl chloride is sourced from PubChem (CID 45081740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).