4-octadecyl-3-(2-sulfanylethoxy)benzenethiol

C26H46OS2 — CID 57087147

IUPAC4-octadecyl-3-(2-sulfanylethoxy)benzenethiol
SMILESCCCCCCCCCCCCCCCCCCc1ccc(S)cc1OCCS
InChIInChI=1S/C26H46OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-25(29)23-26(24)27-21-22-28/h19-20,23,28-29H,2-18,21-22H2,1H3
InChIKeyRGKYILCMWFVYIT-UHFFFAOYSA-N
MW438.79 g/mol
LogP9.09
Rot. Bonds20

About 4-octadecyl-3-(2-sulfanylethoxy)benzenethiol

4-octadecyl-3-(2-sulfanylethoxy)benzenethiol (PubChem CID 57087147) has the molecular formula C26H46OS2 and a molecular weight of 438.79 g/mol. Its IUPAC name is 4-octadecyl-3-(2-sulfanylethoxy)benzenethiol.

Molecular Properties

Compound Name4-octadecyl-3-(2-sulfanylethoxy)benzenethiol
PubChem CID57087147
Molecular FormulaC26H46OS2
Molecular Weight438.79 g/mol
Exact Mass438.30
IUPAC Name4-octadecyl-3-(2-sulfanylethoxy)benzenethiol
SMILESCCCCCCCCCCCCCCCCCCc1ccc(S)cc1OCCS
InChIInChI=1S/C26H46OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-25(29)23-26(24)27-21-22-28/h19-20,23,28-29H,2-18,21-22H2,1H3
InChIKeyRGKYILCMWFVYIT-UHFFFAOYSA-N
XLogP9.09
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.79
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-bromo-4-decylbenzenethiol
CID 19016655
2-heptylbenzene-1,4-dithiol
CID 67231552
1-heptyl-2-octadecoxybenzene
CID 139667653
1-octadecoxy-2-tridecylbenzene
CID 139667656
2-octyl-3,6,7,10,11-pentapentoxytriphenylene
CID 59725456
2,3,6,7,10-pentaoctoxy-11-octyltriphenylene
CID 20661268
3,4-dipropoxybenzenethiol
CID 28939740
1-butyl-2-nonoxybenzene
CID 118255282
11-(2-hexyl-5-hydroxyphenoxy)undecanoic acid
CID 68915235
3-but-3-enoxy-4-pentylbenzoic acid
CID 118480291
4-(2,5-diheptylphenoxy)butane-1-sulfonic acid
CID 101315563
3-but-2-ynoxy-4-ethylbenzenethiol
CID 70065129

Frequently Asked Questions

What is the IUPAC name of 4-octadecyl-3-(2-sulfanylethoxy)benzenethiol?
The IUPAC name of 4-octadecyl-3-(2-sulfanylethoxy)benzenethiol (CID 57087147) is 4-octadecyl-3-(2-sulfanylethoxy)benzenethiol.
What is the SMILES notation for 4-octadecyl-3-(2-sulfanylethoxy)benzenethiol?
The canonical SMILES for 4-octadecyl-3-(2-sulfanylethoxy)benzenethiol is CCCCCCCCCCCCCCCCCCc1ccc(S)cc1OCCS.
What is the InChIKey of 4-octadecyl-3-(2-sulfanylethoxy)benzenethiol?
The InChIKey is RGKYILCMWFVYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-25(29)23-26(24)27-21-22-28/h19-20,23,28-29H,2-18,21-22H2,1H3.
What are the key properties of 4-octadecyl-3-(2-sulfanylethoxy)benzenethiol?
4-octadecyl-3-(2-sulfanylethoxy)benzenethiol has a molecular weight of 438.79 g/mol, XLogP of 9.09, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecyl-3-(2-sulfanylethoxy)benzenethiol is sourced from PubChem (CID 57087147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).