1-(2-phenyl-1,3-dithian-2-yl)cyclohept-2-en-1-ol

C17H22OS2 — CID 606862

IUPAC1-(2-phenyl-1,3-dithian-2-yl)cyclohept-2-en-1-ol
SMILESOC1(C2(c3ccccc3)SCCCS2)C=CCCCC1
InChIInChI=1S/C17H22OS2/c18-16(11-6-1-2-7-12-16)17(19-13-8-14-20-17)15-9-4-3-5-10-15/h3-6,9-11,18H,1-2,7-8,12-14H2
InChIKeyMKOWZHXNSDWECM-UHFFFAOYSA-N
MW306.50 g/mol
LogP4.57
Rot. Bonds2

About 1-(2-phenyl-1,3-dithian-2-yl)cyclohept-2-en-1-ol

1-(2-phenyl-1,3-dithian-2-yl)cyclohept-2-en-1-ol (PubChem CID 606862) has the molecular formula C17H22OS2 and a molecular weight of 306.50 g/mol. Its IUPAC name is 1-(2-phenyl-1,3-dithian-2-yl)cyclohept-2-en-1-ol.

Molecular Properties

Compound Name1-(2-phenyl-1,3-dithian-2-yl)cyclohept-2-en-1-ol
PubChem CID606862
Molecular FormulaC17H22OS2
Molecular Weight306.50 g/mol
Exact Mass306.11
IUPAC Name1-(2-phenyl-1,3-dithian-2-yl)cyclohept-2-en-1-ol
SMILESOC1(C2(c3ccccc3)SCCCS2)C=CCCCC1
InChIInChI=1S/C17H22OS2/c18-16(11-6-1-2-7-12-16)17(19-13-8-14-20-17)15-9-4-3-5-10-15/h3-6,9-11,18H,1-2,7-8,12-14H2
InChIKeyMKOWZHXNSDWECM-UHFFFAOYSA-N
XLogP4.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyl-1,3-dithian-2-yl)cyclohept-2-en-1-ol?
The IUPAC name of 1-(2-phenyl-1,3-dithian-2-yl)cyclohept-2-en-1-ol (CID 606862) is 1-(2-phenyl-1,3-dithian-2-yl)cyclohept-2-en-1-ol.
What is the SMILES notation for 1-(2-phenyl-1,3-dithian-2-yl)cyclohept-2-en-1-ol?
The canonical SMILES for 1-(2-phenyl-1,3-dithian-2-yl)cyclohept-2-en-1-ol is OC1(C2(c3ccccc3)SCCCS2)C=CCCCC1.
What is the InChIKey of 1-(2-phenyl-1,3-dithian-2-yl)cyclohept-2-en-1-ol?
The InChIKey is MKOWZHXNSDWECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22OS2/c18-16(11-6-1-2-7-12-16)17(19-13-8-14-20-17)15-9-4-3-5-10-15/h3-6,9-11,18H,1-2,7-8,12-14H2.
What are the key properties of 1-(2-phenyl-1,3-dithian-2-yl)cyclohept-2-en-1-ol?
1-(2-phenyl-1,3-dithian-2-yl)cyclohept-2-en-1-ol has a molecular weight of 306.50 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-1,3-dithian-2-yl)cyclohept-2-en-1-ol is sourced from PubChem (CID 606862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).