2-[4-[(3Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]hexa-3,5-dien-2-yl]sulfanylcyclohexa-1,5-dien-1-yl]ethanol

C20H26OS — CID 89012775

IUPAC2-[4-[(3Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]hexa-3,5-dien-2-yl]sulfanylcyclohexa-1,5-dien-1-yl]ethanol
SMILESC=C/C=C(\C(C)SC1C=CC(CCO)=CC1)[C@@H]1C=CC=CC1
InChIInChI=1S/C20H26OS/c1-3-7-20(18-8-5-4-6-9-18)16(2)22-19-12-10-17(11-13-19)14-15-21/h3-8,10-12,16,18-19,21H,1,9,13-15H2,2H3/b20-7+/t16?,18-,19?/m1/s1
InChIKeyCDLHZSYOWZLAES-UVDZTVFKSA-N
MW314.49 g/mol
LogP4.99
Rot. Bonds7

About 2-[4-[(3Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]hexa-3,5-dien-2-yl]sulfanylcyclohexa-1,5-dien-1-yl]ethanol

2-[4-[(3Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]hexa-3,5-dien-2-yl]sulfanylcyclohexa-1,5-dien-1-yl]ethanol (PubChem CID 89012775) has the molecular formula C20H26OS and a molecular weight of 314.49 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]hexa-3,5-dien-2-yl]sulfanylcyclohexa-1,5-dien-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(3Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]hexa-3,5-dien-2-yl]sulfanylcyclohexa-1,5-dien-1-yl]ethanol
PubChem CID89012775
Molecular FormulaC20H26OS
Molecular Weight314.49 g/mol
Exact Mass314.17
IUPAC Name2-[4-[(3Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]hexa-3,5-dien-2-yl]sulfanylcyclohexa-1,5-dien-1-yl]ethanol
SMILESC=C/C=C(\C(C)SC1C=CC(CCO)=CC1)[C@@H]1C=CC=CC1
InChIInChI=1S/C20H26OS/c1-3-7-20(18-8-5-4-6-9-18)16(2)22-19-12-10-17(11-13-19)14-15-21/h3-8,10-12,16,18-19,21H,1,9,13-15H2,2H3/b20-7+/t16?,18-,19?/m1/s1
InChIKeyCDLHZSYOWZLAES-UVDZTVFKSA-N
XLogP4.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]hexa-3,5-dien-2-yl]sulfanylcyclohexa-1,5-dien-1-yl]ethanol?
The IUPAC name of 2-[4-[(3Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]hexa-3,5-dien-2-yl]sulfanylcyclohexa-1,5-dien-1-yl]ethanol (CID 89012775) is 2-[4-[(3Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]hexa-3,5-dien-2-yl]sulfanylcyclohexa-1,5-dien-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(3Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]hexa-3,5-dien-2-yl]sulfanylcyclohexa-1,5-dien-1-yl]ethanol?
The canonical SMILES for 2-[4-[(3Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]hexa-3,5-dien-2-yl]sulfanylcyclohexa-1,5-dien-1-yl]ethanol is C=C/C=C(\C(C)SC1C=CC(CCO)=CC1)[C@@H]1C=CC=CC1.
What is the InChIKey of 2-[4-[(3Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]hexa-3,5-dien-2-yl]sulfanylcyclohexa-1,5-dien-1-yl]ethanol?
The InChIKey is CDLHZSYOWZLAES-UVDZTVFKSA-N. The full InChI is InChI=1S/C20H26OS/c1-3-7-20(18-8-5-4-6-9-18)16(2)22-19-12-10-17(11-13-19)14-15-21/h3-8,10-12,16,18-19,21H,1,9,13-15H2,2H3/b20-7+/t16?,18-,19?/m1/s1.
What are the key properties of 2-[4-[(3Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]hexa-3,5-dien-2-yl]sulfanylcyclohexa-1,5-dien-1-yl]ethanol?
2-[4-[(3Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]hexa-3,5-dien-2-yl]sulfanylcyclohexa-1,5-dien-1-yl]ethanol has a molecular weight of 314.49 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]hexa-3,5-dien-2-yl]sulfanylcyclohexa-1,5-dien-1-yl]ethanol is sourced from PubChem (CID 89012775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).