1-[4-(1,4-thiazepan-4-yl)phenyl]ethanol

C13H19NOS — CID 61419671

IUPAC1-[4-(1,4-thiazepan-4-yl)phenyl]ethanol
SMILESCC(O)c1ccc(N2CCCSCC2)cc1
InChIInChI=1S/C13H19NOS/c1-11(15)12-3-5-13(6-4-12)14-7-2-9-16-10-8-14/h3-6,11,15H,2,7-10H2,1H3
InChIKeyQHYDJJRKJOXUND-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.68
Rot. Bonds2

About 1-[4-(1,4-thiazepan-4-yl)phenyl]ethanol

1-[4-(1,4-thiazepan-4-yl)phenyl]ethanol (PubChem CID 61419671) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-[4-(1,4-thiazepan-4-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[4-(1,4-thiazepan-4-yl)phenyl]ethanol
PubChem CID61419671
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name1-[4-(1,4-thiazepan-4-yl)phenyl]ethanol
SMILESCC(O)c1ccc(N2CCCSCC2)cc1
InChIInChI=1S/C13H19NOS/c1-11(15)12-3-5-13(6-4-12)14-7-2-9-16-10-8-14/h3-6,11,15H,2,7-10H2,1H3
InChIKeyQHYDJJRKJOXUND-UHFFFAOYSA-N
XLogP2.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,4-thiazepan-4-yl)phenyl]ethanol?
The IUPAC name of 1-[4-(1,4-thiazepan-4-yl)phenyl]ethanol (CID 61419671) is 1-[4-(1,4-thiazepan-4-yl)phenyl]ethanol.
What is the SMILES notation for 1-[4-(1,4-thiazepan-4-yl)phenyl]ethanol?
The canonical SMILES for 1-[4-(1,4-thiazepan-4-yl)phenyl]ethanol is CC(O)c1ccc(N2CCCSCC2)cc1.
What is the InChIKey of 1-[4-(1,4-thiazepan-4-yl)phenyl]ethanol?
The InChIKey is QHYDJJRKJOXUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-11(15)12-3-5-13(6-4-12)14-7-2-9-16-10-8-14/h3-6,11,15H,2,7-10H2,1H3.
What are the key properties of 1-[4-(1,4-thiazepan-4-yl)phenyl]ethanol?
1-[4-(1,4-thiazepan-4-yl)phenyl]ethanol has a molecular weight of 237.37 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,4-thiazepan-4-yl)phenyl]ethanol is sourced from PubChem (CID 61419671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).