(1-chloro-2-methyl-1-oxopropan-2-yl)sulfanylmethanedithioic acid;3-methylthiirane-2-thione

C8H11ClOS5 — CID 175064301

IUPAC(1-chloro-2-methyl-1-oxopropan-2-yl)sulfanylmethanedithioic acid;3-methylthiirane-2-thione
SMILESCC(C)(SC(=S)S)C(=O)Cl.CC1SC1=S
InChIInChI=1S/C5H7ClOS3.C3H4S2/c1-5(2,3(6)7)10-4(8)9;1-2-3(4)5-2/h1-2H3,(H,8,9);2H,1H3
InChIKeyGGEHZZBMDHQQQZ-UHFFFAOYSA-N
MW318.96 g/mol
LogP3.93
Rot. Bonds2

About (1-chloro-2-methyl-1-oxopropan-2-yl)sulfanylmethanedithioic acid;3-methylthiirane-2-thione

(1-chloro-2-methyl-1-oxopropan-2-yl)sulfanylmethanedithioic acid;3-methylthiirane-2-thione (PubChem CID 175064301) has the molecular formula C8H11ClOS5 and a molecular weight of 318.96 g/mol. Its IUPAC name is (1-chloro-2-methyl-1-oxopropan-2-yl)sulfanylmethanedithioic acid;3-methylthiirane-2-thione.

Molecular Properties

Compound Name(1-chloro-2-methyl-1-oxopropan-2-yl)sulfanylmethanedithioic acid;3-methylthiirane-2-thione
PubChem CID175064301
Molecular FormulaC8H11ClOS5
Molecular Weight318.96 g/mol
Exact Mass317.91
IUPAC Name(1-chloro-2-methyl-1-oxopropan-2-yl)sulfanylmethanedithioic acid;3-methylthiirane-2-thione
SMILESCC(C)(SC(=S)S)C(=O)Cl.CC1SC1=S
InChIInChI=1S/C5H7ClOS3.C3H4S2/c1-5(2,3(6)7)10-4(8)9;1-2-3(4)5-2/h1-2H3,(H,8,9);2H,1H3
InChIKeyGGEHZZBMDHQQQZ-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.96
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-methyl-1-oxopropan-2-yl)sulfanylmethanedithioic acid;3-methylthiirane-2-thione?
The IUPAC name of (1-chloro-2-methyl-1-oxopropan-2-yl)sulfanylmethanedithioic acid;3-methylthiirane-2-thione (CID 175064301) is (1-chloro-2-methyl-1-oxopropan-2-yl)sulfanylmethanedithioic acid;3-methylthiirane-2-thione.
What is the SMILES notation for (1-chloro-2-methyl-1-oxopropan-2-yl)sulfanylmethanedithioic acid;3-methylthiirane-2-thione?
The canonical SMILES for (1-chloro-2-methyl-1-oxopropan-2-yl)sulfanylmethanedithioic acid;3-methylthiirane-2-thione is CC(C)(SC(=S)S)C(=O)Cl.CC1SC1=S.
What is the InChIKey of (1-chloro-2-methyl-1-oxopropan-2-yl)sulfanylmethanedithioic acid;3-methylthiirane-2-thione?
The InChIKey is GGEHZZBMDHQQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClOS3.C3H4S2/c1-5(2,3(6)7)10-4(8)9;1-2-3(4)5-2/h1-2H3,(H,8,9);2H,1H3.
What are the key properties of (1-chloro-2-methyl-1-oxopropan-2-yl)sulfanylmethanedithioic acid;3-methylthiirane-2-thione?
(1-chloro-2-methyl-1-oxopropan-2-yl)sulfanylmethanedithioic acid;3-methylthiirane-2-thione has a molecular weight of 318.96 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-methyl-1-oxopropan-2-yl)sulfanylmethanedithioic acid;3-methylthiirane-2-thione is sourced from PubChem (CID 175064301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).