5-hexyl-4-(nitrosomethyl)thieno[3,2-g][1]benzothiole

C17H19NOS2 — CID 123979592

IUPAC5-hexyl-4-(nitrosomethyl)thieno[3,2-g][1]benzothiole
SMILESCCCCCCc1c(CN=O)c2ccsc2c2sccc12
InChIInChI=1S/C17H19NOS2/c1-2-3-4-5-6-12-13-7-9-20-16(13)17-14(8-10-21-17)15(12)11-18-19/h7-10H,2-6,11H2,1H3
InChIKeyZWHOQWSKUNIVDZ-UHFFFAOYSA-N
MW317.48 g/mol
LogP6.51
Rot. Bonds7

About 5-hexyl-4-(nitrosomethyl)thieno[3,2-g][1]benzothiole

5-hexyl-4-(nitrosomethyl)thieno[3,2-g][1]benzothiole (PubChem CID 123979592) has the molecular formula C17H19NOS2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 5-hexyl-4-(nitrosomethyl)thieno[3,2-g][1]benzothiole.

Molecular Properties

Compound Name5-hexyl-4-(nitrosomethyl)thieno[3,2-g][1]benzothiole
PubChem CID123979592
Molecular FormulaC17H19NOS2
Molecular Weight317.48 g/mol
Exact Mass317.09
IUPAC Name5-hexyl-4-(nitrosomethyl)thieno[3,2-g][1]benzothiole
SMILESCCCCCCc1c(CN=O)c2ccsc2c2sccc12
InChIInChI=1S/C17H19NOS2/c1-2-3-4-5-6-12-13-7-9-20-16(13)17-14(8-10-21-17)15(12)11-18-19/h7-10H,2-6,11H2,1H3
InChIKeyZWHOQWSKUNIVDZ-UHFFFAOYSA-N
XLogP6.51
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.48
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8,10-Dihexyl-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene
CID 101539488
4,5-Dipropylthieno[3,2-g][1]benzothiole
CID 25111531
4-[(E)-prop-1-enyl]-5-propylthieno[3,2-g][1]benzothiole
CID 57745730
4,5-Dioctylbenzo[2,1-b:3,4-b']dithiophene
CID 58098933
4,5-Dipentylthieno[3,2-g][1]benzothiole
CID 68616521
4,5-Diheptylthieno[3,2-g][1]benzothiole
CID 68617047
4-Prop-2-enyl-5-propylthieno[3,2-g][1]benzothiole
CID 68814226
4-Icosylthieno[3,2-g][1]benzothiole
CID 89511924
4-Dodecylthieno[3,2-g][1]benzothiole
CID 89512118
3,4-Dibutylthieno[3,2-g][1]benzothiole
CID 90185095
5-Hexylthieno[3,2-g][1]benzothiole-4-carbonitrile
CID 90215233
(NE)-N-[(5-hexylthieno[3,2-g][1]benzothiol-4-yl)methylidene]hydroxylamine
CID 90215268

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-4-(nitrosomethyl)thieno[3,2-g][1]benzothiole?
The IUPAC name of 5-hexyl-4-(nitrosomethyl)thieno[3,2-g][1]benzothiole (CID 123979592) is 5-hexyl-4-(nitrosomethyl)thieno[3,2-g][1]benzothiole.
What is the SMILES notation for 5-hexyl-4-(nitrosomethyl)thieno[3,2-g][1]benzothiole?
The canonical SMILES for 5-hexyl-4-(nitrosomethyl)thieno[3,2-g][1]benzothiole is CCCCCCc1c(CN=O)c2ccsc2c2sccc12.
What is the InChIKey of 5-hexyl-4-(nitrosomethyl)thieno[3,2-g][1]benzothiole?
The InChIKey is ZWHOQWSKUNIVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS2/c1-2-3-4-5-6-12-13-7-9-20-16(13)17-14(8-10-21-17)15(12)11-18-19/h7-10H,2-6,11H2,1H3.
What are the key properties of 5-hexyl-4-(nitrosomethyl)thieno[3,2-g][1]benzothiole?
5-hexyl-4-(nitrosomethyl)thieno[3,2-g][1]benzothiole has a molecular weight of 317.48 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-4-(nitrosomethyl)thieno[3,2-g][1]benzothiole is sourced from PubChem (CID 123979592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).