(3R,4R)-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-thiol

C10H15FN2OS — CID 155417580

IUPAC(3R,4R)-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-thiol
SMILESCOCC[C@@H](S)[C@H](C)c1ncc(F)cn1
InChIInChI=1S/C10H15FN2OS/c1-7(9(15)3-4-14-2)10-12-5-8(11)6-13-10/h5-7,9,15H,3-4H2,1-2H3/t7-,9+/m0/s1
InChIKeyASYBJJZUNJHQEC-IONNQARKSA-N
MW230.31 g/mol
LogP2.05
Rot. Bonds5

About (3R,4R)-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-thiol

(3R,4R)-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-thiol (PubChem CID 155417580) has the molecular formula C10H15FN2OS and a molecular weight of 230.31 g/mol. Its IUPAC name is (3R,4R)-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-thiol.

Molecular Properties

Compound Name(3R,4R)-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-thiol
PubChem CID155417580
Molecular FormulaC10H15FN2OS
Molecular Weight230.31 g/mol
Exact Mass230.09
IUPAC Name(3R,4R)-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-thiol
SMILESCOCC[C@@H](S)[C@H](C)c1ncc(F)cn1
InChIInChI=1S/C10H15FN2OS/c1-7(9(15)3-4-14-2)10-12-5-8(11)6-13-10/h5-7,9,15H,3-4H2,1-2H3/t7-,9+/m0/s1
InChIKeyASYBJJZUNJHQEC-IONNQARKSA-N
XLogP2.05
TPSA35.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonyl fluoride;(2R,3R)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonyl fluoride;(2S,3S)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonyl fluoride;(2S,3R)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonyl fluoride
CID 159127052
5-fluoro-2-[(2R,3S)-3-methylsulfonylbutan-2-yl]pyrimidine
CID 126560646
1-(5-fluoropyrimidin-2-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine
CID 163383452
ethane;3-(5-fluoropyrimidin-2-yl)butane-2-sulfonic acid
CID 142359161
5-fluoro-2-(3-methylbutoxy)pyrimidine
CID 176962478
1-(5-bromopyrimidin-2-yl)-3-methoxypropan-1-amine
CID 68710980
1-(5-fluoropyrimidin-2-yl)ethanamine
CID 50994814
2-(5-fluoropyrimidin-2-yl)-2-methoxyethanamine;hydrochloride
CID 69262937
2-chloro-5-fluoro-N-(4-methoxybutan-2-yl)pyridine-3-carboxamide
CID 103892342
(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide;(1R,2R)-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 158186309
(1S,2R)-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 122702200
S-[2-(5-fluoropyrimidin-2-yl)propyl]thiohydroxylamine
CID 142359365

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-thiol?
The IUPAC name of (3R,4R)-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-thiol (CID 155417580) is (3R,4R)-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-thiol.
What is the SMILES notation for (3R,4R)-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-thiol?
The canonical SMILES for (3R,4R)-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-thiol is COCC[C@@H](S)[C@H](C)c1ncc(F)cn1.
What is the InChIKey of (3R,4R)-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-thiol?
The InChIKey is ASYBJJZUNJHQEC-IONNQARKSA-N. The full InChI is InChI=1S/C10H15FN2OS/c1-7(9(15)3-4-14-2)10-12-5-8(11)6-13-10/h5-7,9,15H,3-4H2,1-2H3/t7-,9+/m0/s1.
What are the key properties of (3R,4R)-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-thiol?
(3R,4R)-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-thiol has a molecular weight of 230.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-thiol is sourced from PubChem (CID 155417580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).