(3S,6R)-2-[[4-(4-butyloxan-4-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

C27H36FNO3S — CID 118232636

IUPAC(3S,6R)-2-[[4-(4-butyloxan-4-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESCCCCC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C27H36FNO3S/c1-3-4-14-27(15-17-32-18-16-27)24-12-11-23(25(28)19-24)20-29-21(2)10-13-26(33(29,30)31)22-8-6-5-7-9-22/h5-9,11-12,19,21,26H,3-4,10,13-18,20H2,1-2H3/t21-,26+/m0/s1
InChIKeyOVWHSFXHUZLHDC-HFZDXXHNSA-N
MW473.65 g/mol
LogP6.12
Rot. Bonds7

About (3S,6R)-2-[[4-(4-butyloxan-4-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

(3S,6R)-2-[[4-(4-butyloxan-4-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 118232636) has the molecular formula C27H36FNO3S and a molecular weight of 473.65 g/mol. Its IUPAC name is (3S,6R)-2-[[4-(4-butyloxan-4-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S,6R)-2-[[4-(4-butyloxan-4-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID118232636
Molecular FormulaC27H36FNO3S
Molecular Weight473.65 g/mol
Exact Mass473.24
IUPAC Name(3S,6R)-2-[[4-(4-butyloxan-4-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESCCCCC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C27H36FNO3S/c1-3-4-14-27(15-17-32-18-16-27)24-12-11-23(25(28)19-24)20-29-21(2)10-13-26(33(29,30)31)22-8-6-5-7-9-22/h5-9,11-12,19,21,26H,3-4,10,13-18,20H2,1-2H3/t21-,26+/m0/s1
InChIKeyOVWHSFXHUZLHDC-HFZDXXHNSA-N
XLogP6.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[4-(4-butyloxan-4-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of (3S,6R)-2-[[4-(4-butyloxan-4-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (CID 118232636) is (3S,6R)-2-[[4-(4-butyloxan-4-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for (3S,6R)-2-[[4-(4-butyloxan-4-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for (3S,6R)-2-[[4-(4-butyloxan-4-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is CCCCC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1.
What is the InChIKey of (3S,6R)-2-[[4-(4-butyloxan-4-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is OVWHSFXHUZLHDC-HFZDXXHNSA-N. The full InChI is InChI=1S/C27H36FNO3S/c1-3-4-14-27(15-17-32-18-16-27)24-12-11-23(25(28)19-24)20-29-21(2)10-13-26(33(29,30)31)22-8-6-5-7-9-22/h5-9,11-12,19,21,26H,3-4,10,13-18,20H2,1-2H3/t21-,26+/m0/s1.
What are the key properties of (3S,6R)-2-[[4-(4-butyloxan-4-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
(3S,6R)-2-[[4-(4-butyloxan-4-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide has a molecular weight of 473.65 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[[4-(4-butyloxan-4-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 118232636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).