1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylethanol

C22H36OS — CID 138614062

IUPAC1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylethanol
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCSC(C)O
InChIInChI=1S/C22H36OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23/h4-5,7-8,10-11,13-14,16-17,22-23H,3,6,9,12,15,18-21H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyQNWIPHDZNDNFKV-JEBPEJKESA-N
MW348.60 g/mol
LogP6.98
Rot. Bonds15

About 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylethanol

1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylethanol (PubChem CID 138614062) has the molecular formula C22H36OS and a molecular weight of 348.60 g/mol. Its IUPAC name is 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylethanol.

Molecular Properties

Compound Name1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylethanol
PubChem CID138614062
Molecular FormulaC22H36OS
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylethanol
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCSC(C)O
InChIInChI=1S/C22H36OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23/h4-5,7-8,10-11,13-14,16-17,22-23H,3,6,9,12,15,18-21H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyQNWIPHDZNDNFKV-JEBPEJKESA-N
XLogP6.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylethanol?
The IUPAC name of 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylethanol (CID 138614062) is 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylethanol.
What is the SMILES notation for 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylethanol?
The canonical SMILES for 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylethanol is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCSC(C)O.
What is the InChIKey of 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylethanol?
The InChIKey is QNWIPHDZNDNFKV-JEBPEJKESA-N. The full InChI is InChI=1S/C22H36OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23/h4-5,7-8,10-11,13-14,16-17,22-23H,3,6,9,12,15,18-21H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-.
What are the key properties of 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylethanol?
1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylethanol has a molecular weight of 348.60 g/mol, XLogP of 6.98, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylethanol is sourced from PubChem (CID 138614062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).