(3S)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylthiolane 1,1-dioxide

C16H18N2O3S2 — CID 40560549

IUPAC(3S)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylthiolane 1,1-dioxide
SMILESCOc1ccc(-c2cc(C)nc(S[C@H]3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C16H18N2O3S2/c1-11-9-15(12-3-5-13(21-2)6-4-12)18-16(17-11)22-14-7-8-23(19,20)10-14/h3-6,9,14H,7-8,10H2,1-2H3/t14-/m0/s1
InChIKeyLUHKLXAWMSRCOF-AWEZNQCLSA-N
MW350.47 g/mol
LogP2.74
Rot. Bonds4

About (3S)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylthiolane 1,1-dioxide

(3S)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylthiolane 1,1-dioxide (PubChem CID 40560549) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is (3S)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylthiolane 1,1-dioxide
PubChem CID40560549
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Name(3S)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylthiolane 1,1-dioxide
SMILESCOc1ccc(-c2cc(C)nc(S[C@H]3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C16H18N2O3S2/c1-11-9-15(12-3-5-13(21-2)6-4-12)18-16(17-11)22-14-7-8-23(19,20)10-14/h3-6,9,14H,7-8,10H2,1-2H3/t14-/m0/s1
InChIKeyLUHKLXAWMSRCOF-AWEZNQCLSA-N
XLogP2.74
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylthiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylthiolane 1,1-dioxide (CID 40560549) is (3S)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylthiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylthiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylthiolane 1,1-dioxide is COc1ccc(-c2cc(C)nc(S[C@H]3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of (3S)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylthiolane 1,1-dioxide?
The InChIKey is LUHKLXAWMSRCOF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-11-9-15(12-3-5-13(21-2)6-4-12)18-16(17-11)22-14-7-8-23(19,20)10-14/h3-6,9,14H,7-8,10H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylthiolane 1,1-dioxide?
(3S)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylthiolane 1,1-dioxide has a molecular weight of 350.47 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylthiolane 1,1-dioxide is sourced from PubChem (CID 40560549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).