1-bromonaphtho[2,1-b][1]benzothiole

C16H9BrS — CID 142294349

IUPAC1-bromonaphtho[2,1-b][1]benzothiole
SMILESBrc1cccc2ccc3sc4ccccc4c3c12
InChIInChI=1S/C16H9BrS/c17-12-6-3-4-10-8-9-14-16(15(10)12)11-5-1-2-7-13(11)18-14/h1-9H
InChIKeySZKMKEDAXOWXED-UHFFFAOYSA-N
MW313.22 g/mol
LogP5.97
Rot. Bonds

About 1-bromonaphtho[2,1-b][1]benzothiole

1-bromonaphtho[2,1-b][1]benzothiole (PubChem CID 142294349) has the molecular formula C16H9BrS and a molecular weight of 313.22 g/mol. Its IUPAC name is 1-bromonaphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name1-bromonaphtho[2,1-b][1]benzothiole
PubChem CID142294349
Molecular FormulaC16H9BrS
Molecular Weight313.22 g/mol
Exact Mass311.96
IUPAC Name1-bromonaphtho[2,1-b][1]benzothiole
SMILESBrc1cccc2ccc3sc4ccccc4c3c12
InChIInChI=1S/C16H9BrS/c17-12-6-3-4-10-8-9-14-16(15(10)12)11-5-1-2-7-13(11)18-14/h1-9H
InChIKeySZKMKEDAXOWXED-UHFFFAOYSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.22
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

10-thiaheptacyclo[15.12.0.02,14.03,11.04,9.018,23.024,29]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20,22,24,26,28-tetradecaene
CID 13409695
11-(9-bromodibenzothiophen-2-yl)naphtho[2,3-b][1]benzothiole
CID 146663717
9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 13284338
11-chloronaphtho[2,1-b][1]benzothiole
CID 166503443
6,7-dibromonaphtho[1,2-b][1]benzothiole
CID 139379845
1-methyldibenzothiophene
CID 23839
3-(9-bromodibenzothiophen-2-yl)-9-phenanthren-3-ylcarbazole
CID 129126411
9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid
CID 159933619
6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene
CID 130212924
2-thiapentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-12-one
CID 2824941
16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 175478801
1,2-dibromothioxanthen-9-one
CID 154349910

Frequently Asked Questions

What is the IUPAC name of 1-bromonaphtho[2,1-b][1]benzothiole?
The IUPAC name of 1-bromonaphtho[2,1-b][1]benzothiole (CID 142294349) is 1-bromonaphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 1-bromonaphtho[2,1-b][1]benzothiole?
The canonical SMILES for 1-bromonaphtho[2,1-b][1]benzothiole is Brc1cccc2ccc3sc4ccccc4c3c12.
What is the InChIKey of 1-bromonaphtho[2,1-b][1]benzothiole?
The InChIKey is SZKMKEDAXOWXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrS/c17-12-6-3-4-10-8-9-14-16(15(10)12)11-5-1-2-7-13(11)18-14/h1-9H.
What are the key properties of 1-bromonaphtho[2,1-b][1]benzothiole?
1-bromonaphtho[2,1-b][1]benzothiole has a molecular weight of 313.22 g/mol, XLogP of 5.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromonaphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 142294349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).