1,2-dichloro-4-dodecoxy-9H-thioxanthene 10-oxide

C25H32Cl2O2S — CID 68534658

IUPAC1,2-dichloro-4-dodecoxy-9H-thioxanthene 10-oxide
SMILESCCCCCCCCCCCCOc1cc(Cl)c(Cl)c2c1S(=O)c1ccccc1C2
InChIInChI=1S/C25H32Cl2O2S/c1-2-3-4-5-6-7-8-9-10-13-16-29-22-18-21(26)24(27)20-17-19-14-11-12-15-23(19)30(28)25(20)22/h11-12,14-15,18H,2-10,13,16-17H2,1H3
InChIKeyARXKGRJLNKBFGL-UHFFFAOYSA-N
MW467.50 g/mol
LogP8.36
Rot. Bonds12

About 1,2-dichloro-4-dodecoxy-9H-thioxanthene 10-oxide

1,2-dichloro-4-dodecoxy-9H-thioxanthene 10-oxide (PubChem CID 68534658) has the molecular formula C25H32Cl2O2S and a molecular weight of 467.50 g/mol. Its IUPAC name is 1,2-dichloro-4-dodecoxy-9H-thioxanthene 10-oxide.

Molecular Properties

Compound Name1,2-dichloro-4-dodecoxy-9H-thioxanthene 10-oxide
PubChem CID68534658
Molecular FormulaC25H32Cl2O2S
Molecular Weight467.50 g/mol
Exact Mass466.15
IUPAC Name1,2-dichloro-4-dodecoxy-9H-thioxanthene 10-oxide
SMILESCCCCCCCCCCCCOc1cc(Cl)c(Cl)c2c1S(=O)c1ccccc1C2
InChIInChI=1S/C25H32Cl2O2S/c1-2-3-4-5-6-7-8-9-10-13-16-29-22-18-21(26)24(27)20-17-19-14-11-12-15-23(19)30(28)25(20)22/h11-12,14-15,18H,2-10,13,16-17H2,1H3
InChIKeyARXKGRJLNKBFGL-UHFFFAOYSA-N
XLogP8.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octyl 10-oxo-9H-thioxanthene-1-carboxylate
CID 70487193
1,2,3,4-tetrachloro-5-heptoxybenzene
CID 101293567
1,2,4-trichloro-5-undecoxybenzene
CID 518118
2,3,6,7-tetradodecoxy-10H-anthracen-9-one
CID 137441076
2-propoxy-9H-thioxanthene 10-oxide
CID 67057427
5,14,23-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene-6,15,24-triol
CID 102447981
CID 173386463
CID 173386463
4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene
CID 56647445
6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol
CID 102047434
1,2,3-trichloro-4-octoxybenzene
CID 23191648
1,2,3-trichloro-5-heptoxybenzene
CID 101293566
2-tridecoxyphenol
CID 67178320

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-dodecoxy-9H-thioxanthene 10-oxide?
The IUPAC name of 1,2-dichloro-4-dodecoxy-9H-thioxanthene 10-oxide (CID 68534658) is 1,2-dichloro-4-dodecoxy-9H-thioxanthene 10-oxide.
What is the SMILES notation for 1,2-dichloro-4-dodecoxy-9H-thioxanthene 10-oxide?
The canonical SMILES for 1,2-dichloro-4-dodecoxy-9H-thioxanthene 10-oxide is CCCCCCCCCCCCOc1cc(Cl)c(Cl)c2c1S(=O)c1ccccc1C2.
What is the InChIKey of 1,2-dichloro-4-dodecoxy-9H-thioxanthene 10-oxide?
The InChIKey is ARXKGRJLNKBFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2O2S/c1-2-3-4-5-6-7-8-9-10-13-16-29-22-18-21(26)24(27)20-17-19-14-11-12-15-23(19)30(28)25(20)22/h11-12,14-15,18H,2-10,13,16-17H2,1H3.
What are the key properties of 1,2-dichloro-4-dodecoxy-9H-thioxanthene 10-oxide?
1,2-dichloro-4-dodecoxy-9H-thioxanthene 10-oxide has a molecular weight of 467.50 g/mol, XLogP of 8.36, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-dodecoxy-9H-thioxanthene 10-oxide is sourced from PubChem (CID 68534658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).