2-[2-(2-hydroxyethyl)-4,5-bis(6-sulfanylhexyl)phenyl]ethanol

C22H38O2S2 — CID 71478029

IUPAC2-[2-(2-hydroxyethyl)-4,5-bis(6-sulfanylhexyl)phenyl]ethanol
SMILESOCCc1cc(CCCCCCS)c(CCCCCCS)cc1CCO
InChIInChI=1S/C22H38O2S2/c23-13-11-21-17-19(9-5-1-3-7-15-25)20(18-22(21)12-14-24)10-6-2-4-8-16-26/h17-18,23-26H,1-16H2
InChIKeyHQHZUQKDOATNIO-UHFFFAOYSA-N
MW398.68 g/mol
LogP4.82
Rot. Bonds16

About 2-[2-(2-hydroxyethyl)-4,5-bis(6-sulfanylhexyl)phenyl]ethanol

2-[2-(2-hydroxyethyl)-4,5-bis(6-sulfanylhexyl)phenyl]ethanol (PubChem CID 71478029) has the molecular formula C22H38O2S2 and a molecular weight of 398.68 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethyl)-4,5-bis(6-sulfanylhexyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[2-(2-hydroxyethyl)-4,5-bis(6-sulfanylhexyl)phenyl]ethanol
PubChem CID71478029
Molecular FormulaC22H38O2S2
Molecular Weight398.68 g/mol
Exact Mass398.23
IUPAC Name2-[2-(2-hydroxyethyl)-4,5-bis(6-sulfanylhexyl)phenyl]ethanol
SMILESOCCc1cc(CCCCCCS)c(CCCCCCS)cc1CCO
InChIInChI=1S/C22H38O2S2/c23-13-11-21-17-19(9-5-1-3-7-15-25)20(18-22(21)12-14-24)10-6-2-4-8-16-26/h17-18,23-26H,1-16H2
InChIKeyHQHZUQKDOATNIO-UHFFFAOYSA-N
XLogP4.82
TPSA40.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.68
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(6-sulfanylhexyl)phenyl]hexan-1-ol
CID 71362156
5-(2-phenylphenyl)pentane-1-thiol
CID 10753589
2-[2-(2-sulfanylethyl)phenyl]ethanol
CID 140853248
9-sulfanylnonan-1-ol
CID 46201499
35-sulfanylpentatriacontan-1-ol
CID 87682399
25-sulfanylpentacosan-1-ol
CID 87683418
7-(2,4-dichlorophenyl)heptane-1-thiol
CID 10731219
6-(2-benzylphenyl)hexane-1-thiol
CID 10850649
5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol
CID 91071669
2-(6-hydroxyhexyl)cycloprop-2-en-1-one
CID 10975707
5-[2-(5-sulfanylpentoxy)phenyl]pentane-1-thiol
CID 147977674
2-dodecyl-3-(10-sulfanyldecyl)phenol
CID 151416798

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethyl)-4,5-bis(6-sulfanylhexyl)phenyl]ethanol?
The IUPAC name of 2-[2-(2-hydroxyethyl)-4,5-bis(6-sulfanylhexyl)phenyl]ethanol (CID 71478029) is 2-[2-(2-hydroxyethyl)-4,5-bis(6-sulfanylhexyl)phenyl]ethanol.
What is the SMILES notation for 2-[2-(2-hydroxyethyl)-4,5-bis(6-sulfanylhexyl)phenyl]ethanol?
The canonical SMILES for 2-[2-(2-hydroxyethyl)-4,5-bis(6-sulfanylhexyl)phenyl]ethanol is OCCc1cc(CCCCCCS)c(CCCCCCS)cc1CCO.
What is the InChIKey of 2-[2-(2-hydroxyethyl)-4,5-bis(6-sulfanylhexyl)phenyl]ethanol?
The InChIKey is HQHZUQKDOATNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2S2/c23-13-11-21-17-19(9-5-1-3-7-15-25)20(18-22(21)12-14-24)10-6-2-4-8-16-26/h17-18,23-26H,1-16H2.
What are the key properties of 2-[2-(2-hydroxyethyl)-4,5-bis(6-sulfanylhexyl)phenyl]ethanol?
2-[2-(2-hydroxyethyl)-4,5-bis(6-sulfanylhexyl)phenyl]ethanol has a molecular weight of 398.68 g/mol, XLogP of 4.82, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethyl)-4,5-bis(6-sulfanylhexyl)phenyl]ethanol is sourced from PubChem (CID 71478029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).