S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate

C12H17ClFN3OS — CID 86714751

IUPACS-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate
SMILESCC(=O)SC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C12H17ClFN3OS/c1-7(18)19-6-9(12(2,3)4)16-10-8(14)5-15-11(13)17-10/h5,9H,6H2,1-4H3,(H,15,16,17)/t9-/m1/s1
InChIKeyRMPGWJSJCMHPKS-SECBINFHSA-N
MW305.81 g/mol
LogP3.38
Rot. Bonds4

About S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate

S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate (PubChem CID 86714751) has the molecular formula C12H17ClFN3OS and a molecular weight of 305.81 g/mol. Its IUPAC name is S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate
PubChem CID86714751
Molecular FormulaC12H17ClFN3OS
Molecular Weight305.81 g/mol
Exact Mass305.08
IUPAC NameS-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate
SMILESCC(=O)SC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C12H17ClFN3OS/c1-7(18)19-6-9(12(2,3)4)16-10-8(14)5-15-11(13)17-10/h5,9H,6H2,1-4H3,(H,15,16,17)/t9-/m1/s1
InChIKeyRMPGWJSJCMHPKS-SECBINFHSA-N
XLogP3.38
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-((2-chloro-5-fluoropyrimidin-4-yl)amino)-3,3-dimethylbutanal
CID 86714733
(S)-2-(2-chloro-5-fluoropyrimidin-4-ylamino)-3,3-dimethylbutyl methanesulfonate
CID 86714750
(S)-2-(2-chloro-5-fluoropyrimidin-4-ylamino)-3,3-dimethylbutane-1-thiol
CID 86714752
(S)-2-chloro-N-(3,3-dimethyl-1-(methylthio)butan-2-yl)-5-fluoropyrimidin-4-amine
CID 86714753
(S)-2-chloro-N-(3,3-dimethyl-1-(methylsulfonyl)butan-2-yl)-5-fluoropyrimidin-4-amine
CID 86714754
(S)-tert-Butyl 2-(2-(2-chloro-5-fluoropyrimidin-4-ylamino)-3,3-dimethyl-butylthio)ethanoate
CID 86714775
(S)-tert-Butyl 2-(2-(2-chloro-5-fluoropyrimidin-4-ylamino)-3,3-dimethylbutyl-sulfonyl)ethanoate
CID 86714776
2-[(S)-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl]-3,3-dimethylbutanoic acid
CID 86714780
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal
CID 89401738
2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid
CID 89401792
2-[(2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid
CID 89401793
2-chloro-N-(3,3-dimethyl-4-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine
CID 89401826

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate?
The IUPAC name of S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate (CID 86714751) is S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate.
What is the SMILES notation for S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate?
The canonical SMILES for S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate is CC(=O)SC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.
What is the InChIKey of S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate?
The InChIKey is RMPGWJSJCMHPKS-SECBINFHSA-N. The full InChI is InChI=1S/C12H17ClFN3OS/c1-7(18)19-6-9(12(2,3)4)16-10-8(14)5-15-11(13)17-10/h5,9H,6H2,1-4H3,(H,15,16,17)/t9-/m1/s1.
What are the key properties of S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate?
S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate has a molecular weight of 305.81 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate is sourced from PubChem (CID 86714751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).