chloromethane;dibenzothiophene;2,8-dibromodibenzothiophene;molecular bromine

C25H17Br4ClS2 — CID 157372043

IUPACchloromethane;dibenzothiophene;2,8-dibromodibenzothiophene;molecular bromine
SMILESBrBr.Brc1ccc2sc3ccc(Br)cc3c2c1.CCl.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C12H6Br2S.C12H8S.CH3Cl.Br2/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*1-2/h1-6H;1-8H;1H3;
InChIKeyBJWNUIXXMXJMCH-UHFFFAOYSA-N
MW736.61 g/mol
LogP12.18
Rot. Bonds

About chloromethane;dibenzothiophene;2,8-dibromodibenzothiophene;molecular bromine

chloromethane;dibenzothiophene;2,8-dibromodibenzothiophene;molecular bromine (PubChem CID 157372043) has the molecular formula C25H17Br4ClS2 and a molecular weight of 736.61 g/mol. Its IUPAC name is chloromethane;dibenzothiophene;2,8-dibromodibenzothiophene;molecular bromine.

Molecular Properties

Compound Namechloromethane;dibenzothiophene;2,8-dibromodibenzothiophene;molecular bromine
PubChem CID157372043
Molecular FormulaC25H17Br4ClS2
Molecular Weight736.61 g/mol
Exact Mass731.72
IUPAC Namechloromethane;dibenzothiophene;2,8-dibromodibenzothiophene;molecular bromine
SMILESBrBr.Brc1ccc2sc3ccc(Br)cc3c2c1.CCl.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C12H6Br2S.C12H8S.CH3Cl.Br2/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*1-2/h1-6H;1-8H;1H3;
InChIKeyBJWNUIXXMXJMCH-UHFFFAOYSA-N
XLogP12.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.61
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromodibenzothiophene;dibenzothiophene
CID 158379286
molecular bromine;5,14,23-tribromo-9,18,27-trithiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene;9,18,27-trithiaheptacyclo[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
CID 159179168
bis(dibenzothiophene);ethane
CID 143921746
5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 58004069
2-bromo-8-iododibenzothiophene
CID 90306270
8-bromo-1-dibenzothiophen-3-yldibenzothiophene
CID 170180168
7-bromo-2-dibenzothiophen-2-yldibenzofuran
CID 170101109
dibenzothiophene;methane
CID 162233710
2-(8-bromodibenzothiophen-2-yl)dibenzofuran
CID 146301047
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
N-methyldibenzothiophen-2-amine
CID 138617905
CID 159215775
CID 159215775

Frequently Asked Questions

What is the IUPAC name of chloromethane;dibenzothiophene;2,8-dibromodibenzothiophene;molecular bromine?
The IUPAC name of chloromethane;dibenzothiophene;2,8-dibromodibenzothiophene;molecular bromine (CID 157372043) is chloromethane;dibenzothiophene;2,8-dibromodibenzothiophene;molecular bromine.
What is the SMILES notation for chloromethane;dibenzothiophene;2,8-dibromodibenzothiophene;molecular bromine?
The canonical SMILES for chloromethane;dibenzothiophene;2,8-dibromodibenzothiophene;molecular bromine is BrBr.Brc1ccc2sc3ccc(Br)cc3c2c1.CCl.c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of chloromethane;dibenzothiophene;2,8-dibromodibenzothiophene;molecular bromine?
The InChIKey is BJWNUIXXMXJMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2S.C12H8S.CH3Cl.Br2/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*1-2/h1-6H;1-8H;1H3;.
What are the key properties of chloromethane;dibenzothiophene;2,8-dibromodibenzothiophene;molecular bromine?
chloromethane;dibenzothiophene;2,8-dibromodibenzothiophene;molecular bromine has a molecular weight of 736.61 g/mol, XLogP of 12.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;dibenzothiophene;2,8-dibromodibenzothiophene;molecular bromine is sourced from PubChem (CID 157372043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).