4-(3,4-dioctoxyphenyl)-1,4-thiazinane 1,1-dioxide

C26H45NO4S — CID 23393076

IUPAC4-(3,4-dioctoxyphenyl)-1,4-thiazinane 1,1-dioxide
SMILESCCCCCCCCOc1ccc(N2CCS(=O)(=O)CC2)cc1OCCCCCCCC
InChIInChI=1S/C26H45NO4S/c1-3-5-7-9-11-13-19-30-25-16-15-24(27-17-21-32(28,29)22-18-27)23-26(25)31-20-14-12-10-8-6-4-2/h15-16,23H,3-14,17-22H2,1-2H3
InChIKeyNFWPYAFUPCMMPY-UHFFFAOYSA-N
MW467.72 g/mol
LogP6.40
Rot. Bonds17

About 4-(3,4-dioctoxyphenyl)-1,4-thiazinane 1,1-dioxide

4-(3,4-dioctoxyphenyl)-1,4-thiazinane 1,1-dioxide (PubChem CID 23393076) has the molecular formula C26H45NO4S and a molecular weight of 467.72 g/mol. Its IUPAC name is 4-(3,4-dioctoxyphenyl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(3,4-dioctoxyphenyl)-1,4-thiazinane 1,1-dioxide
PubChem CID23393076
Molecular FormulaC26H45NO4S
Molecular Weight467.72 g/mol
Exact Mass467.31
IUPAC Name4-(3,4-dioctoxyphenyl)-1,4-thiazinane 1,1-dioxide
SMILESCCCCCCCCOc1ccc(N2CCS(=O)(=O)CC2)cc1OCCCCCCCC
InChIInChI=1S/C26H45NO4S/c1-3-5-7-9-11-13-19-30-25-16-15-24(27-17-21-32(28,29)22-18-27)23-26(25)31-20-14-12-10-8-6-4-2/h15-16,23H,3-14,17-22H2,1-2H3
InChIKeyNFWPYAFUPCMMPY-UHFFFAOYSA-N
XLogP6.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.72
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-propoxyaniline
CID 63670322
1-(4-hexoxy-3-methylphenyl)piperazine
CID 63214255
(2-nonoxy-4-pyrrolidin-1-ylphenyl)iminoazanium
CID 20762669
3,4-di(tridecoxy)benzoic acid
CID 66940296
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
(2-hexoxy-4-piperidin-1-ylphenyl)diazene
CID 20762664
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
4-ethynyl-1,2-di(nonoxy)benzene
CID 15534924

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dioctoxyphenyl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(3,4-dioctoxyphenyl)-1,4-thiazinane 1,1-dioxide (CID 23393076) is 4-(3,4-dioctoxyphenyl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(3,4-dioctoxyphenyl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(3,4-dioctoxyphenyl)-1,4-thiazinane 1,1-dioxide is CCCCCCCCOc1ccc(N2CCS(=O)(=O)CC2)cc1OCCCCCCCC.
What is the InChIKey of 4-(3,4-dioctoxyphenyl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is NFWPYAFUPCMMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO4S/c1-3-5-7-9-11-13-19-30-25-16-15-24(27-17-21-32(28,29)22-18-27)23-26(25)31-20-14-12-10-8-6-4-2/h15-16,23H,3-14,17-22H2,1-2H3.
What are the key properties of 4-(3,4-dioctoxyphenyl)-1,4-thiazinane 1,1-dioxide?
4-(3,4-dioctoxyphenyl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 467.72 g/mol, XLogP of 6.40, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dioctoxyphenyl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 23393076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).