1,9-bis(cyclohexylsulfanyl)-4,6-bis(3-cyclohexylsulfanylpropyl)nonane-4,6-diol

C39H72O2S4 — CID 167634347

IUPAC1,9-bis(cyclohexylsulfanyl)-4,6-bis(3-cyclohexylsulfanylpropyl)nonane-4,6-diol
SMILESOC(CCCSC1CCCCC1)(CCCSC1CCCCC1)CC(O)(CCCSC1CCCCC1)CCCSC1CCCCC1
InChIInChI=1S/C39H72O2S4/c40-38(25-13-29-42-34-17-5-1-6-18-34,26-14-30-43-35-19-7-2-8-20-35)33-39(41,27-15-31-44-36-21-9-3-10-22-36)28-16-32-45-37-23-11-4-12-24-37/h34-37,40-41H,1-33H2
InChIKeyNNYXVNYXUUQUAC-UHFFFAOYSA-N
MW701.27 g/mol
LogP12.22
Rot. Bonds22

About 1,9-bis(cyclohexylsulfanyl)-4,6-bis(3-cyclohexylsulfanylpropyl)nonane-4,6-diol

1,9-bis(cyclohexylsulfanyl)-4,6-bis(3-cyclohexylsulfanylpropyl)nonane-4,6-diol (PubChem CID 167634347) has the molecular formula C39H72O2S4 and a molecular weight of 701.27 g/mol. Its IUPAC name is 1,9-bis(cyclohexylsulfanyl)-4,6-bis(3-cyclohexylsulfanylpropyl)nonane-4,6-diol.

Molecular Properties

Compound Name1,9-bis(cyclohexylsulfanyl)-4,6-bis(3-cyclohexylsulfanylpropyl)nonane-4,6-diol
PubChem CID167634347
Molecular FormulaC39H72O2S4
Molecular Weight701.27 g/mol
Exact Mass700.44
IUPAC Name1,9-bis(cyclohexylsulfanyl)-4,6-bis(3-cyclohexylsulfanylpropyl)nonane-4,6-diol
SMILESOC(CCCSC1CCCCC1)(CCCSC1CCCCC1)CC(O)(CCCSC1CCCCC1)CCCSC1CCCCC1
InChIInChI=1S/C39H72O2S4/c40-38(25-13-29-42-34-17-5-1-6-18-34,26-14-30-43-35-19-7-2-8-20-35)33-39(41,27-15-31-44-36-21-9-3-10-22-36)28-16-32-45-37-23-11-4-12-24-37/h34-37,40-41H,1-33H2
InChIKeyNNYXVNYXUUQUAC-UHFFFAOYSA-N
XLogP12.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.27
LogP ≤ 512.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,9-bis(cyclohexylsulfanyl)-4,6-bis(3-cyclohexylsulfanylpropyl)nonane-4,6-diol?
The IUPAC name of 1,9-bis(cyclohexylsulfanyl)-4,6-bis(3-cyclohexylsulfanylpropyl)nonane-4,6-diol (CID 167634347) is 1,9-bis(cyclohexylsulfanyl)-4,6-bis(3-cyclohexylsulfanylpropyl)nonane-4,6-diol.
What is the SMILES notation for 1,9-bis(cyclohexylsulfanyl)-4,6-bis(3-cyclohexylsulfanylpropyl)nonane-4,6-diol?
The canonical SMILES for 1,9-bis(cyclohexylsulfanyl)-4,6-bis(3-cyclohexylsulfanylpropyl)nonane-4,6-diol is OC(CCCSC1CCCCC1)(CCCSC1CCCCC1)CC(O)(CCCSC1CCCCC1)CCCSC1CCCCC1.
What is the InChIKey of 1,9-bis(cyclohexylsulfanyl)-4,6-bis(3-cyclohexylsulfanylpropyl)nonane-4,6-diol?
The InChIKey is NNYXVNYXUUQUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72O2S4/c40-38(25-13-29-42-34-17-5-1-6-18-34,26-14-30-43-35-19-7-2-8-20-35)33-39(41,27-15-31-44-36-21-9-3-10-22-36)28-16-32-45-37-23-11-4-12-24-37/h34-37,40-41H,1-33H2.
What are the key properties of 1,9-bis(cyclohexylsulfanyl)-4,6-bis(3-cyclohexylsulfanylpropyl)nonane-4,6-diol?
1,9-bis(cyclohexylsulfanyl)-4,6-bis(3-cyclohexylsulfanylpropyl)nonane-4,6-diol has a molecular weight of 701.27 g/mol, XLogP of 12.22, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-bis(cyclohexylsulfanyl)-4,6-bis(3-cyclohexylsulfanylpropyl)nonane-4,6-diol is sourced from PubChem (CID 167634347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).