4-(3-methylcyclohexa-1,5-dien-1-yl)-1-methylsulfanylpiperidin-4-ol

C13H21NOS — CID 134505997

IUPAC4-(3-methylcyclohexa-1,5-dien-1-yl)-1-methylsulfanylpiperidin-4-ol
SMILESCSN1CCC(O)(C2=CC(C)CC=C2)CC1
InChIInChI=1S/C13H21NOS/c1-11-4-3-5-12(10-11)13(15)6-8-14(16-2)9-7-13/h3,5,10-11,15H,4,6-9H2,1-2H3
InChIKeyBAUNYKNMQKJKRM-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.61
Rot. Bonds2

About 4-(3-methylcyclohexa-1,5-dien-1-yl)-1-methylsulfanylpiperidin-4-ol

4-(3-methylcyclohexa-1,5-dien-1-yl)-1-methylsulfanylpiperidin-4-ol (PubChem CID 134505997) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 4-(3-methylcyclohexa-1,5-dien-1-yl)-1-methylsulfanylpiperidin-4-ol.

Molecular Properties

Compound Name4-(3-methylcyclohexa-1,5-dien-1-yl)-1-methylsulfanylpiperidin-4-ol
PubChem CID134505997
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name4-(3-methylcyclohexa-1,5-dien-1-yl)-1-methylsulfanylpiperidin-4-ol
SMILESCSN1CCC(O)(C2=CC(C)CC=C2)CC1
InChIInChI=1S/C13H21NOS/c1-11-4-3-5-12(10-11)13(15)6-8-14(16-2)9-7-13/h3,5,10-11,15H,4,6-9H2,1-2H3
InChIKeyBAUNYKNMQKJKRM-UHFFFAOYSA-N
XLogP2.61
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylcyclohexa-1,5-dien-1-yl)-1-methylsulfanylpiperidin-4-ol?
The IUPAC name of 4-(3-methylcyclohexa-1,5-dien-1-yl)-1-methylsulfanylpiperidin-4-ol (CID 134505997) is 4-(3-methylcyclohexa-1,5-dien-1-yl)-1-methylsulfanylpiperidin-4-ol.
What is the SMILES notation for 4-(3-methylcyclohexa-1,5-dien-1-yl)-1-methylsulfanylpiperidin-4-ol?
The canonical SMILES for 4-(3-methylcyclohexa-1,5-dien-1-yl)-1-methylsulfanylpiperidin-4-ol is CSN1CCC(O)(C2=CC(C)CC=C2)CC1.
What is the InChIKey of 4-(3-methylcyclohexa-1,5-dien-1-yl)-1-methylsulfanylpiperidin-4-ol?
The InChIKey is BAUNYKNMQKJKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-11-4-3-5-12(10-11)13(15)6-8-14(16-2)9-7-13/h3,5,10-11,15H,4,6-9H2,1-2H3.
What are the key properties of 4-(3-methylcyclohexa-1,5-dien-1-yl)-1-methylsulfanylpiperidin-4-ol?
4-(3-methylcyclohexa-1,5-dien-1-yl)-1-methylsulfanylpiperidin-4-ol has a molecular weight of 239.38 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylcyclohexa-1,5-dien-1-yl)-1-methylsulfanylpiperidin-4-ol is sourced from PubChem (CID 134505997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).