1-(thionin-2-yl)nonane-1,4-diol

C17H26O2S — CID 175393813

IUPAC1-(thionin-2-yl)nonane-1,4-diol
SMILESCCCCCC(O)CCC(O)c1cccccccs1
InChIInChI=1S/C17H26O2S/c1-2-3-7-10-15(18)12-13-16(19)17-11-8-5-4-6-9-14-20-17/h4-6,8-9,11,14-16,18-19H,2-3,7,10,12-13H2,1H3/b6-4-,8-5-,14-9-,17-11-
InChIKeyUZTXAKPVJCXOKS-UBLJAXRFSA-N
MW294.46 g/mol
LogP4.63
Rot. Bonds8

About 1-(thionin-2-yl)nonane-1,4-diol

1-(thionin-2-yl)nonane-1,4-diol (PubChem CID 175393813) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is 1-(thionin-2-yl)nonane-1,4-diol.

Molecular Properties

Compound Name1-(thionin-2-yl)nonane-1,4-diol
PubChem CID175393813
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Name1-(thionin-2-yl)nonane-1,4-diol
SMILESCCCCCC(O)CCC(O)c1cccccccs1
InChIInChI=1S/C17H26O2S/c1-2-3-7-10-15(18)12-13-16(19)17-11-8-5-4-6-9-14-20-17/h4-6,8-9,11,14-16,18-19H,2-3,7,10,12-13H2,1H3/b6-4-,8-5-,14-9-,17-11-
InChIKeyUZTXAKPVJCXOKS-UBLJAXRFSA-N
XLogP4.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(thionin-2-yl)nonane-1,4-diol 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

(1R,5S)-1-phenyldecane-1,5-diol
CID 10879541
benzoic acid;decan-5-ol
CID 71345643
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
3-[butyl(ethyl)amino]-1-thiophen-2-ylpropan-1-ol
CID 82074207
2-tetradecan-7-ylthiophene
CID 137450901
octadecane-8,11-diol
CID 101412726
(1R)-1-phenyloctan-1-ol
CID 12794259
2-heptadecan-5-ylthiophene
CID 19734009
8-thiophen-2-yloctan-4-ol
CID 64516293
3-thiophen-2-yloctanoic acid
CID 57187162
1,1-diphenyltetradecan-3-ol
CID 102298194
1-thiophen-2-ylundecan-1-amine
CID 63414388

Frequently Asked Questions

What is the IUPAC name of 1-(thionin-2-yl)nonane-1,4-diol?
The IUPAC name of 1-(thionin-2-yl)nonane-1,4-diol (CID 175393813) is 1-(thionin-2-yl)nonane-1,4-diol.
What is the SMILES notation for 1-(thionin-2-yl)nonane-1,4-diol?
The canonical SMILES for 1-(thionin-2-yl)nonane-1,4-diol is CCCCCC(O)CCC(O)c1cccccccs1.
What is the InChIKey of 1-(thionin-2-yl)nonane-1,4-diol?
The InChIKey is UZTXAKPVJCXOKS-UBLJAXRFSA-N. The full InChI is InChI=1S/C17H26O2S/c1-2-3-7-10-15(18)12-13-16(19)17-11-8-5-4-6-9-14-20-17/h4-6,8-9,11,14-16,18-19H,2-3,7,10,12-13H2,1H3/b6-4-,8-5-,14-9-,17-11-.
What are the key properties of 1-(thionin-2-yl)nonane-1,4-diol?
1-(thionin-2-yl)nonane-1,4-diol has a molecular weight of 294.46 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thionin-2-yl)nonane-1,4-diol is sourced from PubChem (CID 175393813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).