2-(cyclohexylmethyl)-[1]benzothiolo[3,2-b][1]benzothiole

C21H20S2 — CID 145093982

IUPAC2-(cyclohexylmethyl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESc1ccc2c(c1)sc1c3ccc(CC4CCCCC4)cc3sc21
InChIInChI=1S/C21H20S2/c1-2-6-14(7-3-1)12-15-10-11-17-19(13-15)23-20-16-8-4-5-9-18(16)22-21(17)20/h4-5,8-11,13-14H,1-3,6-7,12H2
InChIKeyASELJUVOWJHWMV-UHFFFAOYSA-N
MW336.53 g/mol
LogP7.39
Rot. Bonds2

About 2-(cyclohexylmethyl)-[1]benzothiolo[3,2-b][1]benzothiole

2-(cyclohexylmethyl)-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 145093982) has the molecular formula C21H20S2 and a molecular weight of 336.53 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID145093982
Molecular FormulaC21H20S2
Molecular Weight336.53 g/mol
Exact Mass336.10
IUPAC Name2-(cyclohexylmethyl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESc1ccc2c(c1)sc1c3ccc(CC4CCCCC4)cc3sc21
InChIInChI=1S/C21H20S2/c1-2-6-14(7-3-1)12-15-10-11-17-19(13-15)23-20-16-8-4-5-9-18(16)22-21(17)20/h4-5,8-11,13-14H,1-3,6-7,12H2
InChIKeyASELJUVOWJHWMV-UHFFFAOYSA-N
XLogP7.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.53
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(cyclohexylmethyl)-[1]benzothiolo[3,2-b][1]benzothiole with MolForge

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Related Compounds

[3-[7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane
CID 176855323
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
1,4-bis(cyclohexylmethyl)-2-methylbenzene
CID 154475769
1,3,5-tris(cyclohexylmethyl)benzene
CID 157164571
4-(cyclohexylmethyl)-2-[7-(2,5-difluorophenyl)dibenzothiophen-4-yl]pyridine
CID 166574736
9-(cycloheptylmethyl)anthracene
CID 173272889
9-(cyclohexylmethyl)anthracene
CID 173272896
4,12,19,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,10.017,28.018,26.020,25]triaconta-1(16),2(13),3(11),5,7,9,14,17(28),18(26),20,22,24,29-tridecaene
CID 135033615
1-(cyclononylmethyl)-6-methylcyclodeca-1,3,5,7,9-pentaene
CID 91363627
2-[4-[5-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]naphthalen-1-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519950
2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 68517786
6-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 118374098

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2-(cyclohexylmethyl)-[1]benzothiolo[3,2-b][1]benzothiole (CID 145093982) is 2-(cyclohexylmethyl)-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2-(cyclohexylmethyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2-(cyclohexylmethyl)-[1]benzothiolo[3,2-b][1]benzothiole is c1ccc2c(c1)sc1c3ccc(CC4CCCCC4)cc3sc21.
What is the InChIKey of 2-(cyclohexylmethyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is ASELJUVOWJHWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20S2/c1-2-6-14(7-3-1)12-15-10-11-17-19(13-15)23-20-16-8-4-5-9-18(16)22-21(17)20/h4-5,8-11,13-14H,1-3,6-7,12H2.
What are the key properties of 2-(cyclohexylmethyl)-[1]benzothiolo[3,2-b][1]benzothiole?
2-(cyclohexylmethyl)-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 336.53 g/mol, XLogP of 7.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 145093982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).