1-[chloro(thianthren-1-yl)methyl]thianthrene

C25H15ClS4 — CID 102124612

IUPAC1-[chloro(thianthren-1-yl)methyl]thianthrene
SMILESClC(c1cccc2c1Sc1ccccc1S2)c1cccc2c1Sc1ccccc1S2
InChIInChI=1S/C25H15ClS4/c26-23(15-7-5-13-21-24(15)29-19-11-3-1-9-17(19)27-21)16-8-6-14-22-25(16)30-20-12-4-2-10-18(20)28-22/h1-14,23H
InChIKeyXIUCUESCDBISQZ-UHFFFAOYSA-N
MW479.12 g/mol
LogP9.25
Rot. Bonds2

About 1-[chloro(thianthren-1-yl)methyl]thianthrene

1-[chloro(thianthren-1-yl)methyl]thianthrene (PubChem CID 102124612) has the molecular formula C25H15ClS4 and a molecular weight of 479.12 g/mol. Its IUPAC name is 1-[chloro(thianthren-1-yl)methyl]thianthrene.

Molecular Properties

Compound Name1-[chloro(thianthren-1-yl)methyl]thianthrene
PubChem CID102124612
Molecular FormulaC25H15ClS4
Molecular Weight479.12 g/mol
Exact Mass477.97
IUPAC Name1-[chloro(thianthren-1-yl)methyl]thianthrene
SMILESClC(c1cccc2c1Sc1ccccc1S2)c1cccc2c1Sc1ccccc1S2
InChIInChI=1S/C25H15ClS4/c26-23(15-7-5-13-21-24(15)29-19-11-3-1-9-17(19)27-21)16-8-6-14-22-25(16)30-20-12-4-2-10-18(20)28-22/h1-14,23H
InChIKeyXIUCUESCDBISQZ-UHFFFAOYSA-N
XLogP9.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.12
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(dichloromethyl)-10H-phenothiazine
CID 175351816
1H-pyrrole;thianthrene
CID 175267663
1,4-dichloro-2-[chloro-(2-chlorophenyl)methyl]benzene
CID 55200431
ethane;1-[2-methyl-5-[4-methyl-3,5-di(thianthren-1-yl)phenyl]sulfanyl-3-thianthren-1-ylphenyl]thianthrene
CID 176994649
2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 172854405
1-[(3-bromo-2-methylphenyl)-chloromethyl]-4-chloronaphthalene
CID 79592610
6-bromothianthren-2-amine
CID 59797430
2,5-dichloro-3-[chloro-(2-fluorophenyl)methyl]thiophene
CID 63436567
1-propan-2-yl-9H-thioxanthene
CID 23368911
2-[4-(2-hydroxyethyl)thianthren-2-yl]ethanol
CID 67359226
2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole
CID 102260692
3-[chloro-(3-chloro-2-methylphenyl)methyl]-1-benzothiophene
CID 107099073

Frequently Asked Questions

What is the IUPAC name of 1-[chloro(thianthren-1-yl)methyl]thianthrene?
The IUPAC name of 1-[chloro(thianthren-1-yl)methyl]thianthrene (CID 102124612) is 1-[chloro(thianthren-1-yl)methyl]thianthrene.
What is the SMILES notation for 1-[chloro(thianthren-1-yl)methyl]thianthrene?
The canonical SMILES for 1-[chloro(thianthren-1-yl)methyl]thianthrene is ClC(c1cccc2c1Sc1ccccc1S2)c1cccc2c1Sc1ccccc1S2.
What is the InChIKey of 1-[chloro(thianthren-1-yl)methyl]thianthrene?
The InChIKey is XIUCUESCDBISQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClS4/c26-23(15-7-5-13-21-24(15)29-19-11-3-1-9-17(19)27-21)16-8-6-14-22-25(16)30-20-12-4-2-10-18(20)28-22/h1-14,23H.
What are the key properties of 1-[chloro(thianthren-1-yl)methyl]thianthrene?
1-[chloro(thianthren-1-yl)methyl]thianthrene has a molecular weight of 479.12 g/mol, XLogP of 9.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(thianthren-1-yl)methyl]thianthrene is sourced from PubChem (CID 102124612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).