2,7-dipentyl-6,7-dihydro-[1]benzothiolo[3,2-b][1]benzothiole

C24H30S2 — CID 175807094

IUPAC2,7-dipentyl-6,7-dihydro-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCc1ccc2c(c1)sc1c3c(sc12)CC(CCCCC)C=C3
InChIInChI=1S/C24H30S2/c1-3-5-7-9-17-11-13-19-21(15-17)25-24-20-14-12-18(10-8-6-4-2)16-22(20)26-23(19)24/h11-15,18H,3-10,16H2,1-2H3
InChIKeyMRKCDSXUZIOIOZ-UHFFFAOYSA-N
MW382.64 g/mol
LogP8.61
Rot. Bonds8

About 2,7-dipentyl-6,7-dihydro-[1]benzothiolo[3,2-b][1]benzothiole

2,7-dipentyl-6,7-dihydro-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 175807094) has the molecular formula C24H30S2 and a molecular weight of 382.64 g/mol. Its IUPAC name is 2,7-dipentyl-6,7-dihydro-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2,7-dipentyl-6,7-dihydro-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID175807094
Molecular FormulaC24H30S2
Molecular Weight382.64 g/mol
Exact Mass382.18
IUPAC Name2,7-dipentyl-6,7-dihydro-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCc1ccc2c(c1)sc1c3c(sc12)CC(CCCCC)C=C3
InChIInChI=1S/C24H30S2/c1-3-5-7-9-17-11-13-19-21(15-17)25-24-20-14-12-18(10-8-6-4-2)16-22(20)26-23(19)24/h11-15,18H,3-10,16H2,1-2H3
InChIKeyMRKCDSXUZIOIOZ-UHFFFAOYSA-N
XLogP8.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.64
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,7-dipentyl-6,7-dihydro-[1]benzothiolo[3,2-b][1]benzothiole with MolForge

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Related Compounds

8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 140541510
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane
CID 145067958
7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049058
2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane
CID 145067963
1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one
CID 101245220
7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 118227939
2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 118881601
2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049096
7-[2-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)ethynyl]indolizine
CID 118227931
6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene
CID 88849765
2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole
CID 90049106

Frequently Asked Questions

What is the IUPAC name of 2,7-dipentyl-6,7-dihydro-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2,7-dipentyl-6,7-dihydro-[1]benzothiolo[3,2-b][1]benzothiole (CID 175807094) is 2,7-dipentyl-6,7-dihydro-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2,7-dipentyl-6,7-dihydro-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2,7-dipentyl-6,7-dihydro-[1]benzothiolo[3,2-b][1]benzothiole is CCCCCc1ccc2c(c1)sc1c3c(sc12)CC(CCCCC)C=C3.
What is the InChIKey of 2,7-dipentyl-6,7-dihydro-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is MRKCDSXUZIOIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30S2/c1-3-5-7-9-17-11-13-19-21(15-17)25-24-20-14-12-18(10-8-6-4-2)16-22(20)26-23(19)24/h11-15,18H,3-10,16H2,1-2H3.
What are the key properties of 2,7-dipentyl-6,7-dihydro-[1]benzothiolo[3,2-b][1]benzothiole?
2,7-dipentyl-6,7-dihydro-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 382.64 g/mol, XLogP of 8.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dipentyl-6,7-dihydro-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 175807094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).