1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one

C38H54OS2 — CID 101245220

IUPAC1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one
SMILESCCCCCCCCCCCCc1ccc2c(c1)sc1c3ccc(C(=O)CCCCCCCCCCC)cc3sc21
InChIInChI=1S/C38H54OS2/c1-3-5-7-9-11-13-15-16-18-20-22-30-24-26-32-35(28-30)40-38-33-27-25-31(29-36(33)41-37(32)38)34(39)23-21-19-17-14-12-10-8-6-4-2/h24-29H,3-23H2,1-2H3
InChIKeyCUSZTORDBAJECP-UHFFFAOYSA-N
MW590.98 g/mol
LogP13.84
Rot. Bonds22

About 1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one

1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one (PubChem CID 101245220) has the molecular formula C38H54OS2 and a molecular weight of 590.98 g/mol. Its IUPAC name is 1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one.

Molecular Properties

Compound Name1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one
PubChem CID101245220
Molecular FormulaC38H54OS2
Molecular Weight590.98 g/mol
Exact Mass590.36
IUPAC Name1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one
SMILESCCCCCCCCCCCCc1ccc2c(c1)sc1c3ccc(C(=O)CCCCCCCCCCC)cc3sc21
InChIInChI=1S/C38H54OS2/c1-3-5-7-9-11-13-15-16-18-20-22-30-24-26-32-35(28-30)40-38-33-27-25-31(29-36(33)41-37(32)38)34(39)23-21-19-17-14-12-10-8-6-4-2/h24-29H,3-23H2,1-2H3
InChIKeyCUSZTORDBAJECP-UHFFFAOYSA-N
XLogP13.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.98
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[7-[(4S)-4-methylhexyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]heptan-1-one
CID 101245223
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
1-(4-propylphenyl)decan-1-one
CID 65449493
7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049058
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791
2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane
CID 145067963
7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 118227939
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167

Frequently Asked Questions

What is the IUPAC name of 1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one?
The IUPAC name of 1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one (CID 101245220) is 1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one.
What is the SMILES notation for 1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one?
The canonical SMILES for 1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one is CCCCCCCCCCCCc1ccc2c(c1)sc1c3ccc(C(=O)CCCCCCCCCCC)cc3sc21.
What is the InChIKey of 1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one?
The InChIKey is CUSZTORDBAJECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54OS2/c1-3-5-7-9-11-13-15-16-18-20-22-30-24-26-32-35(28-30)40-38-33-27-25-31(29-36(33)41-37(32)38)34(39)23-21-19-17-14-12-10-8-6-4-2/h24-29H,3-23H2,1-2H3.
What are the key properties of 1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one?
1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one has a molecular weight of 590.98 g/mol, XLogP of 13.84, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one is sourced from PubChem (CID 101245220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).