5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol

C15H32S7 — CID 175084958

IUPAC5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol
SMILESSCCCC(S)C(CS)CC(S)CC(CS)C(S)CCCS
InChIInChI=1S/C15H32S7/c16-5-1-3-14(21)11(9-18)7-13(20)8-12(10-19)15(22)4-2-6-17/h11-22H,1-10H2
InChIKeyXCGKJTVIQURFDD-UHFFFAOYSA-N
MW436.89 g/mol
LogP5.17
Rot. Bonds14

About 5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol

5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol (PubChem CID 175084958) has the molecular formula C15H32S7 and a molecular weight of 436.89 g/mol. Its IUPAC name is 5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol.

Molecular Properties

Compound Name5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol
PubChem CID175084958
Molecular FormulaC15H32S7
Molecular Weight436.89 g/mol
Exact Mass436.05
IUPAC Name5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol
SMILESSCCCC(S)C(CS)CC(S)CC(CS)C(S)CCCS
InChIInChI=1S/C15H32S7/c16-5-1-3-14(21)11(9-18)7-13(20)8-12(10-19)15(22)4-2-6-17/h11-22H,1-10H2
InChIKeyXCGKJTVIQURFDD-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500436.89
LogP ≤ 55.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol 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

7,9-bis(sulfanylmethyl)pentadecane-1,5,8,11,15-pentathiol
CID 175417967
pentane-1,2,5-trithiol
CID 87093666
(4R,11S)-4,11-bis(sulfanylmethyl)tetradecane-3,6,9,12-tetrathiol
CID 141367685
undecane-1,4,8,11-tetrathiol
CID 57041789
nonane-1,2,3,4,5,9-hexathiol
CID 57193124
(7R,12S)-7,12-bis(sulfanylmethyl)octadecane-3,6,9,10,13,16-hexathiol
CID 141367683
butane-1,1,4-trithiol
CID 90930217
4-(aminomethyl)octane-1,3,6,8-tetrathiol
CID 175508393
2,5-bis(sulfanyl)pentan-1-ol
CID 90911589
6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanoic acid
CID 88939189
tetracosane-1,24-dithiol
CID 87293915
octatriacontane-1,38-dithiol
CID 154319638

Frequently Asked Questions

What is the IUPAC name of 5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol?
The IUPAC name of 5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol (CID 175084958) is 5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol.
What is the SMILES notation for 5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol?
The canonical SMILES for 5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol is SCCCC(S)C(CS)CC(S)CC(CS)C(S)CCCS.
What is the InChIKey of 5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol?
The InChIKey is XCGKJTVIQURFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32S7/c16-5-1-3-14(21)11(9-18)7-13(20)8-12(10-19)15(22)4-2-6-17/h11-22H,1-10H2.
What are the key properties of 5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol?
5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol has a molecular weight of 436.89 g/mol, XLogP of 5.17, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol is sourced from PubChem (CID 175084958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).