6-heptylsulfanylhexane-1,2,3,4,5-pentol

C13H28O5S — CID 545763

IUPAC6-heptylsulfanylhexane-1,2,3,4,5-pentol
SMILESCCCCCCCSCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C13H28O5S/c1-2-3-4-5-6-7-19-9-11(16)13(18)12(17)10(15)8-14/h10-18H,2-9H2,1H3
InChIKeyDZNDXLOPZJXQPY-UHFFFAOYSA-N
MW296.43 g/mol
LogP0.13
Rot. Bonds12

About 6-heptylsulfanylhexane-1,2,3,4,5-pentol

6-heptylsulfanylhexane-1,2,3,4,5-pentol (PubChem CID 545763) has the molecular formula C13H28O5S and a molecular weight of 296.43 g/mol. Its IUPAC name is 6-heptylsulfanylhexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name6-heptylsulfanylhexane-1,2,3,4,5-pentol
PubChem CID545763
Molecular FormulaC13H28O5S
Molecular Weight296.43 g/mol
Exact Mass296.17
IUPAC Name6-heptylsulfanylhexane-1,2,3,4,5-pentol
SMILESCCCCCCCSCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C13H28O5S/c1-2-3-4-5-6-7-19-9-11(16)13(18)12(17)10(15)8-14/h10-18H,2-9H2,1H3
InChIKeyDZNDXLOPZJXQPY-UHFFFAOYSA-N
XLogP0.13
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-heptylsulfanylhexane-1,2,3,4,5-pentol 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

isopropyl beta-D-thiogalactopyranoside
CID 656894
Octyl beta-D-thioglucopyranoside
CID 656909
Ethyl 1-thio-D-galactopyranoside
CID 10466198
Octyl 1-thiohexopyranoside
CID 363418
D-Glucose, diethyl dithioacetal
CID 657375
De-O-Sulfonated Kotalanol
CID 52942310
1-Oxo-1$L^(4)-Thiacyclotridecane-3,4,5,6,8,10,11,12-Octol
CID 24808560
n-Heptyl beta-D-thioglucoside
CID 656917
Neokotalanol
CID 44224254
isopropyl-beta-D-thioglucopyranoside
CID 2802070
5-Thio-alpha-D-glucopyranose
CID 5288443
Neoponkoranol
CID 46187831

Frequently Asked Questions

What is the IUPAC name of 6-heptylsulfanylhexane-1,2,3,4,5-pentol?
The IUPAC name of 6-heptylsulfanylhexane-1,2,3,4,5-pentol (CID 545763) is 6-heptylsulfanylhexane-1,2,3,4,5-pentol.
What is the SMILES notation for 6-heptylsulfanylhexane-1,2,3,4,5-pentol?
The canonical SMILES for 6-heptylsulfanylhexane-1,2,3,4,5-pentol is CCCCCCCSCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 6-heptylsulfanylhexane-1,2,3,4,5-pentol?
The InChIKey is DZNDXLOPZJXQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O5S/c1-2-3-4-5-6-7-19-9-11(16)13(18)12(17)10(15)8-14/h10-18H,2-9H2,1H3.
What are the key properties of 6-heptylsulfanylhexane-1,2,3,4,5-pentol?
6-heptylsulfanylhexane-1,2,3,4,5-pentol has a molecular weight of 296.43 g/mol, XLogP of 0.13, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptylsulfanylhexane-1,2,3,4,5-pentol is sourced from PubChem (CID 545763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).