(1S)-4-(6-ethenoxyhexylsulfanyl)cyclohexa-2,4-dien-1-ol

C14H22O2S — CID 138723742

IUPAC(1S)-4-(6-ethenoxyhexylsulfanyl)cyclohexa-2,4-dien-1-ol
SMILESC=COCCCCCCSC1=CC[C@H](O)C=C1
InChIInChI=1S/C14H22O2S/c1-2-16-11-5-3-4-6-12-17-14-9-7-13(15)8-10-14/h2,7,9-10,13,15H,1,3-6,8,11-12H2/t13-/m1/s1
InChIKeyKDDXKNYNMPCOSF-CYBMUJFWSA-N
MW254.39 g/mol
LogP3.64
Rot. Bonds9

About (1S)-4-(6-ethenoxyhexylsulfanyl)cyclohexa-2,4-dien-1-ol

(1S)-4-(6-ethenoxyhexylsulfanyl)cyclohexa-2,4-dien-1-ol (PubChem CID 138723742) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is (1S)-4-(6-ethenoxyhexylsulfanyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name(1S)-4-(6-ethenoxyhexylsulfanyl)cyclohexa-2,4-dien-1-ol
PubChem CID138723742
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name(1S)-4-(6-ethenoxyhexylsulfanyl)cyclohexa-2,4-dien-1-ol
SMILESC=COCCCCCCSC1=CC[C@H](O)C=C1
InChIInChI=1S/C14H22O2S/c1-2-16-11-5-3-4-6-12-17-14-9-7-13(15)8-10-14/h2,7,9-10,13,15H,1,3-6,8,11-12H2/t13-/m1/s1
InChIKeyKDDXKNYNMPCOSF-CYBMUJFWSA-N
XLogP3.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-(6-ethenoxyhexylsulfanyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of (1S)-4-(6-ethenoxyhexylsulfanyl)cyclohexa-2,4-dien-1-ol (CID 138723742) is (1S)-4-(6-ethenoxyhexylsulfanyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for (1S)-4-(6-ethenoxyhexylsulfanyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for (1S)-4-(6-ethenoxyhexylsulfanyl)cyclohexa-2,4-dien-1-ol is C=COCCCCCCSC1=CC[C@H](O)C=C1.
What is the InChIKey of (1S)-4-(6-ethenoxyhexylsulfanyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is KDDXKNYNMPCOSF-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H22O2S/c1-2-16-11-5-3-4-6-12-17-14-9-7-13(15)8-10-14/h2,7,9-10,13,15H,1,3-6,8,11-12H2/t13-/m1/s1.
What are the key properties of (1S)-4-(6-ethenoxyhexylsulfanyl)cyclohexa-2,4-dien-1-ol?
(1S)-4-(6-ethenoxyhexylsulfanyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 254.39 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(6-ethenoxyhexylsulfanyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 138723742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).