thianthrene-2-carbonyl chloride

C13H7ClOS2 — CID 15866382

IUPACthianthrene-2-carbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)Sc1ccccc1S2
InChIInChI=1S/C13H7ClOS2/c14-13(15)8-5-6-11-12(7-8)17-10-4-2-1-3-9(10)16-11/h1-7H
InChIKeyLNVSGXFZYRXTIL-UHFFFAOYSA-N
MW278.79 g/mol
LogP4.68
Rot. Bonds1

About thianthrene-2-carbonyl chloride

thianthrene-2-carbonyl chloride (PubChem CID 15866382) has the molecular formula C13H7ClOS2 and a molecular weight of 278.79 g/mol. Its IUPAC name is thianthrene-2-carbonyl chloride.

Molecular Properties

Compound Namethianthrene-2-carbonyl chloride
PubChem CID15866382
Molecular FormulaC13H7ClOS2
Molecular Weight278.79 g/mol
Exact Mass277.96
IUPAC Namethianthrene-2-carbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)Sc1ccccc1S2
InChIInChI=1S/C13H7ClOS2/c14-13(15)8-5-6-11-12(7-8)17-10-4-2-1-3-9(10)16-11/h1-7H
InChIKeyLNVSGXFZYRXTIL-UHFFFAOYSA-N
XLogP4.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 54.68
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

(8-benzoylthianthren-2-yl)-phenylmethanone
CID 19906753
thianthrene-2,7-dicarboxylic acid;hydrochloride
CID 175394841
methyl 10-carbonochloridoylphenothiazine-3-carboxylate
CID 154117249
3,3-dimethyl-2,4-dihydro-1,5-benzodithiepine-7-carbonyl chloride
CID 54384897
1-(7-prop-2-enoylthianthren-2-yl)prop-2-en-1-one
CID 146602249
2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one
CID 118917693
6-bromothianthrene-2-carboxylic acid
CID 22139422
3-(4-carbonochloridoylphenyl)-4-phenylbenzoyl chloride
CID 87232900
biphenylene-2,7-dicarbonyl chloride
CID 59041868
tridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene-4,12-dicarbonyl chloride
CID 101400454
2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 88725230
(3-carbonochloridoylphenyl)azanium
CID 143753008

Frequently Asked Questions

What is the IUPAC name of thianthrene-2-carbonyl chloride?
The IUPAC name of thianthrene-2-carbonyl chloride (CID 15866382) is thianthrene-2-carbonyl chloride.
What is the SMILES notation for thianthrene-2-carbonyl chloride?
The canonical SMILES for thianthrene-2-carbonyl chloride is O=C(Cl)c1ccc2c(c1)Sc1ccccc1S2.
What is the InChIKey of thianthrene-2-carbonyl chloride?
The InChIKey is LNVSGXFZYRXTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClOS2/c14-13(15)8-5-6-11-12(7-8)17-10-4-2-1-3-9(10)16-11/h1-7H.
What are the key properties of thianthrene-2-carbonyl chloride?
thianthrene-2-carbonyl chloride has a molecular weight of 278.79 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thianthrene-2-carbonyl chloride is sourced from PubChem (CID 15866382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).