(1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol

C14H15BrN2OS — CID 103431448

IUPAC(1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol
SMILESCc1nc(CSc2cccc(Br)c2)ncc1[C@H](C)O
InChIInChI=1S/C14H15BrN2OS/c1-9-13(10(2)18)7-16-14(17-9)8-19-12-5-3-4-11(15)6-12/h3-7,10,18H,8H2,1-2H3/t10-/m0/s1
InChIKeyQGCAJUUKHIUZGH-JTQLQIEISA-N
MW339.26 g/mol
LogP3.89
Rot. Bonds4

About (1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol

(1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol (PubChem CID 103431448) has the molecular formula C14H15BrN2OS and a molecular weight of 339.26 g/mol. Its IUPAC name is (1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol
PubChem CID103431448
Molecular FormulaC14H15BrN2OS
Molecular Weight339.26 g/mol
Exact Mass338.01
IUPAC Name(1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol
SMILESCc1nc(CSc2cccc(Br)c2)ncc1[C@H](C)O
InChIInChI=1S/C14H15BrN2OS/c1-9-13(10(2)18)7-16-14(17-9)8-19-12-5-3-4-11(15)6-12/h3-7,10,18H,8H2,1-2H3/t10-/m0/s1
InChIKeyQGCAJUUKHIUZGH-JTQLQIEISA-N
XLogP3.89
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanol
CID 103431479
(1R)-1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol
CID 103431412
(1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine
CID 103431990
2-[(4-bromophenyl)sulfanylmethyl]-5-(1-chloroethyl)-4-methylpyrimidine
CID 66054946
2-[(3-bromophenyl)sulfanylmethyl]-4-chloro-5-fluoro-6-methylpyrimidine
CID 66143933
5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine
CID 66316000
2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine
CID 66304350
2-[(3-bromophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid
CID 66161023
2-[(3-bromophenyl)sulfanylmethyl]-4-cyclopropylpyrimidine-5-carboxylic acid
CID 66158657
1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol
CID 64664474
2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine
CID 80550465
2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine
CID 66314964

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol?
The IUPAC name of (1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol (CID 103431448) is (1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol.
What is the SMILES notation for (1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol?
The canonical SMILES for (1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol is Cc1nc(CSc2cccc(Br)c2)ncc1[C@H](C)O.
What is the InChIKey of (1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol?
The InChIKey is QGCAJUUKHIUZGH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15BrN2OS/c1-9-13(10(2)18)7-16-14(17-9)8-19-12-5-3-4-11(15)6-12/h3-7,10,18H,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol?
(1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol has a molecular weight of 339.26 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol is sourced from PubChem (CID 103431448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).