1-iodooctane-1-thiol

C8H17IS — CID 90280398

IUPAC1-iodooctane-1-thiol
SMILESCCCCCCCC(S)I
InChIInChI=1S/C8H17IS/c1-2-3-4-5-6-7-8(9)10/h8,10H,2-7H2,1H3
InChIKeyGXRAFGOULXHVAI-UHFFFAOYSA-N
MW272.19 g/mol
LogP4.04
Rot. Bonds6

About 1-iodooctane-1-thiol

1-iodooctane-1-thiol (PubChem CID 90280398) has the molecular formula C8H17IS and a molecular weight of 272.19 g/mol. Its IUPAC name is 1-iodooctane-1-thiol.

Molecular Properties

Compound Name1-iodooctane-1-thiol
PubChem CID90280398
Molecular FormulaC8H17IS
Molecular Weight272.19 g/mol
Exact Mass272.01
IUPAC Name1-iodooctane-1-thiol
SMILESCCCCCCCC(S)I
InChIInChI=1S/C8H17IS/c1-2-3-4-5-6-7-8(9)10/h8,10H,2-7H2,1H3
InChIKeyGXRAFGOULXHVAI-UHFFFAOYSA-N
XLogP4.04
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-iodooctane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-iodononatriacontane-1-thiol
CID 87857448
7-iodotetradecane
CID 87229248
6-iodododecane
CID 19090932
dodecane-6-thiol
CID 18757094
docosane-10,11-dithiol
CID 123269259
(9S,10S)-octadecane-9,10-dithiol
CID 98118372
hexadecane-6,7-dithiol
CID 91163003
2-iodooctadecane
CID 138596673
(6R,7R)-dodecane-6,7-dithiol
CID 97050337
1-iodoundecan-1-amine
CID 19076849
1-iodohexacosan-1-ol
CID 87167039
2-pentyloctane-1-thiol
CID 170312154

Frequently Asked Questions

What is the IUPAC name of 1-iodooctane-1-thiol?
The IUPAC name of 1-iodooctane-1-thiol (CID 90280398) is 1-iodooctane-1-thiol.
What is the SMILES notation for 1-iodooctane-1-thiol?
The canonical SMILES for 1-iodooctane-1-thiol is CCCCCCCC(S)I.
What is the InChIKey of 1-iodooctane-1-thiol?
The InChIKey is GXRAFGOULXHVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17IS/c1-2-3-4-5-6-7-8(9)10/h8,10H,2-7H2,1H3.
What are the key properties of 1-iodooctane-1-thiol?
1-iodooctane-1-thiol has a molecular weight of 272.19 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodooctane-1-thiol is sourced from PubChem (CID 90280398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).