6-(chloromethyl)-1-methylnaphtho[1,2-b][1]benzothiole

C18H13ClS — CID 13248498

IUPAC6-(chloromethyl)-1-methylnaphtho[1,2-b][1]benzothiole
SMILESCc1cccc2cc(CCl)c3c4ccccc4sc3c12
InChIInChI=1S/C18H13ClS/c1-11-5-4-6-12-9-13(10-19)17-14-7-2-3-8-15(14)20-18(17)16(11)12/h2-9H,10H2,1H3
InChIKeyBKQANPFEUOTJGA-UHFFFAOYSA-N
MW296.82 g/mol
LogP6.25
Rot. Bonds1

About 6-(chloromethyl)-1-methylnaphtho[1,2-b][1]benzothiole

6-(chloromethyl)-1-methylnaphtho[1,2-b][1]benzothiole (PubChem CID 13248498) has the molecular formula C18H13ClS and a molecular weight of 296.82 g/mol. Its IUPAC name is 6-(chloromethyl)-1-methylnaphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name6-(chloromethyl)-1-methylnaphtho[1,2-b][1]benzothiole
PubChem CID13248498
Molecular FormulaC18H13ClS
Molecular Weight296.82 g/mol
Exact Mass296.04
IUPAC Name6-(chloromethyl)-1-methylnaphtho[1,2-b][1]benzothiole
SMILESCc1cccc2cc(CCl)c3c4ccccc4sc3c12
InChIInChI=1S/C18H13ClS/c1-11-5-4-6-12-9-13(10-19)17-14-7-2-3-8-15(14)20-18(17)16(11)12/h2-9H,10H2,1H3
InChIKeyBKQANPFEUOTJGA-UHFFFAOYSA-N
XLogP6.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.82
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyldibenzothiophene
CID 23839
2-(4-methylnaphtho[1,2-b][1]benzothiol-6-yl)acetonitrile
CID 13248502
2-methyldibenzothiophene-1,4-diamine
CID 68825684
(8-methylnaphtho[1,2-b][1]benzothiol-6-yl)methanol
CID 13248494
15-methyl-18-thiahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(14),2,4,6,8,10,12,15,17(25),19,21,23-dodecaene
CID 13409743
4-bromo-1-methyldibenzothiophene
CID 123624432
4-(2-deuteriopropan-2-yl)-2-(1-methylnaphtho[2,1-b][1]benzothiol-6-yl)pyridine
CID 165170793
3-chloro-2,4-dimethyl-1-benzothiophene;ethane
CID 143520176
4-methyldibenzothiophene-1,3-diol
CID 170237244
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
2-chloro-4-naphthalen-1-yl-6-naphtho[1,2-b][1]benzothiol-5-yl-1,3,5-triazine
CID 162700550
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

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-1-methylnaphtho[1,2-b][1]benzothiole?
The IUPAC name of 6-(chloromethyl)-1-methylnaphtho[1,2-b][1]benzothiole (CID 13248498) is 6-(chloromethyl)-1-methylnaphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 6-(chloromethyl)-1-methylnaphtho[1,2-b][1]benzothiole?
The canonical SMILES for 6-(chloromethyl)-1-methylnaphtho[1,2-b][1]benzothiole is Cc1cccc2cc(CCl)c3c4ccccc4sc3c12.
What is the InChIKey of 6-(chloromethyl)-1-methylnaphtho[1,2-b][1]benzothiole?
The InChIKey is BKQANPFEUOTJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClS/c1-11-5-4-6-12-9-13(10-19)17-14-7-2-3-8-15(14)20-18(17)16(11)12/h2-9H,10H2,1H3.
What are the key properties of 6-(chloromethyl)-1-methylnaphtho[1,2-b][1]benzothiole?
6-(chloromethyl)-1-methylnaphtho[1,2-b][1]benzothiole has a molecular weight of 296.82 g/mol, XLogP of 6.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-1-methylnaphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 13248498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).