1-iodononatriacontane-1-thiol

C39H79IS — CID 87857448

IUPAC1-iodononatriacontane-1-thiol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(S)I
InChIInChI=1S/C39H79IS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39(40)41/h39,41H,2-38H2,1H3
InChIKeyMMCOTJKFBSHSFO-UHFFFAOYSA-N
MW707.03 g/mol
LogP16.13
Rot. Bonds37

About 1-iodononatriacontane-1-thiol

1-iodononatriacontane-1-thiol (PubChem CID 87857448) has the molecular formula C39H79IS and a molecular weight of 707.03 g/mol. Its IUPAC name is 1-iodononatriacontane-1-thiol.

Molecular Properties

Compound Name1-iodononatriacontane-1-thiol
PubChem CID87857448
Molecular FormulaC39H79IS
Molecular Weight707.03 g/mol
Exact Mass706.49
IUPAC Name1-iodononatriacontane-1-thiol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(S)I
InChIInChI=1S/C39H79IS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39(40)41/h39,41H,2-38H2,1H3
InChIKeyMMCOTJKFBSHSFO-UHFFFAOYSA-N
XLogP16.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds37
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.03
LogP ≤ 516.13
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-iodononatriacontane-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-iodooctane-1-thiol
CID 90280398
6-iodododecane
CID 19090932
dodecane-6-thiol
CID 18757094
7-iodotetradecane
CID 87229248
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-iodononatriacontane-1-thiol?
The IUPAC name of 1-iodononatriacontane-1-thiol (CID 87857448) is 1-iodononatriacontane-1-thiol.
What is the SMILES notation for 1-iodononatriacontane-1-thiol?
The canonical SMILES for 1-iodononatriacontane-1-thiol is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(S)I.
What is the InChIKey of 1-iodononatriacontane-1-thiol?
The InChIKey is MMCOTJKFBSHSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H79IS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39(40)41/h39,41H,2-38H2,1H3.
What are the key properties of 1-iodononatriacontane-1-thiol?
1-iodononatriacontane-1-thiol has a molecular weight of 707.03 g/mol, XLogP of 16.13, 37 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodononatriacontane-1-thiol is sourced from PubChem (CID 87857448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).