[3-bromo-4-(4-methylsulfanylpiperidin-1-yl)phenyl]methanol

C13H18BrNOS — CID 114237375

IUPAC[3-bromo-4-(4-methylsulfanylpiperidin-1-yl)phenyl]methanol
SMILESCSC1CCN(c2ccc(CO)cc2Br)CC1
InChIInChI=1S/C13H18BrNOS/c1-17-11-4-6-15(7-5-11)13-3-2-10(9-16)8-12(13)14/h2-3,8,11,16H,4-7,9H2,1H3
InChIKeyWKIGKFUSUHCCRV-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.27
Rot. Bonds3

About [3-bromo-4-(4-methylsulfanylpiperidin-1-yl)phenyl]methanol

[3-bromo-4-(4-methylsulfanylpiperidin-1-yl)phenyl]methanol (PubChem CID 114237375) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is [3-bromo-4-(4-methylsulfanylpiperidin-1-yl)phenyl]methanol.

Molecular Properties

Compound Name[3-bromo-4-(4-methylsulfanylpiperidin-1-yl)phenyl]methanol
PubChem CID114237375
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name[3-bromo-4-(4-methylsulfanylpiperidin-1-yl)phenyl]methanol
SMILESCSC1CCN(c2ccc(CO)cc2Br)CC1
InChIInChI=1S/C13H18BrNOS/c1-17-11-4-6-15(7-5-11)13-3-2-10(9-16)8-12(13)14/h2-3,8,11,16H,4-7,9H2,1H3
InChIKeyWKIGKFUSUHCCRV-UHFFFAOYSA-N
XLogP3.27
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(4-methylsulfanylpiperidin-1-yl)phenyl]methanol?
The IUPAC name of [3-bromo-4-(4-methylsulfanylpiperidin-1-yl)phenyl]methanol (CID 114237375) is [3-bromo-4-(4-methylsulfanylpiperidin-1-yl)phenyl]methanol.
What is the SMILES notation for [3-bromo-4-(4-methylsulfanylpiperidin-1-yl)phenyl]methanol?
The canonical SMILES for [3-bromo-4-(4-methylsulfanylpiperidin-1-yl)phenyl]methanol is CSC1CCN(c2ccc(CO)cc2Br)CC1.
What is the InChIKey of [3-bromo-4-(4-methylsulfanylpiperidin-1-yl)phenyl]methanol?
The InChIKey is WKIGKFUSUHCCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-17-11-4-6-15(7-5-11)13-3-2-10(9-16)8-12(13)14/h2-3,8,11,16H,4-7,9H2,1H3.
What are the key properties of [3-bromo-4-(4-methylsulfanylpiperidin-1-yl)phenyl]methanol?
[3-bromo-4-(4-methylsulfanylpiperidin-1-yl)phenyl]methanol has a molecular weight of 316.26 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(4-methylsulfanylpiperidin-1-yl)phenyl]methanol is sourced from PubChem (CID 114237375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).