4-[(14-ethyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)oxymethyl]thiane 1,1-dioxide

C23H28O3S — CID 163856837

IUPAC4-[(14-ethyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)oxymethyl]thiane 1,1-dioxide
SMILESCCc1ccc2c(c1)-c1ccc(OCC3CCS(=O)(=O)CC3)cc1CCC2
InChIInChI=1S/C23H28O3S/c1-2-17-6-7-19-4-3-5-20-15-21(8-9-22(20)23(19)14-17)26-16-18-10-12-27(24,25)13-11-18/h6-9,14-15,18H,2-5,10-13,16H2,1H3
InChIKeyOZAIOYFGYSZGDI-UHFFFAOYSA-N
MW384.54 g/mol
LogP4.61
Rot. Bonds4

About 4-[(14-ethyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)oxymethyl]thiane 1,1-dioxide

4-[(14-ethyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)oxymethyl]thiane 1,1-dioxide (PubChem CID 163856837) has the molecular formula C23H28O3S and a molecular weight of 384.54 g/mol. Its IUPAC name is 4-[(14-ethyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)oxymethyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[(14-ethyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)oxymethyl]thiane 1,1-dioxide
PubChem CID163856837
Molecular FormulaC23H28O3S
Molecular Weight384.54 g/mol
Exact Mass384.18
IUPAC Name4-[(14-ethyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)oxymethyl]thiane 1,1-dioxide
SMILESCCc1ccc2c(c1)-c1ccc(OCC3CCS(=O)(=O)CC3)cc1CCC2
InChIInChI=1S/C23H28O3S/c1-2-17-6-7-19-4-3-5-20-15-21(8-9-22(20)23(19)14-17)26-16-18-10-12-27(24,25)13-11-18/h6-9,14-15,18H,2-5,10-13,16H2,1H3
InChIKeyOZAIOYFGYSZGDI-UHFFFAOYSA-N
XLogP4.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(14-ethyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)oxymethyl]thiane 1,1-dioxide with MolForge

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Related Compounds

(3R)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]hex-4-enoic acid
CID 154188453
(3S)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-N-oxohex-4-ynamide
CID 163596732
(3R)-3-cyclopropyl-3-[3-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid
CID 118619077
3-[(3S)-6-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
CID 129107198
4-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide
CID 115075338
4-(1,2,3,4-tetrahydroquinolin-7-yloxymethyl)thiane 1,1-dioxide
CID 115075515
(E)-3-[4-[[13-[(1,1-dihydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]hex-4-enoic acid
CID 118619353
13-[(1,1-dioxothian-4-yl)methoxy]-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde
CID 118629929
methyl (E)-3-[4-[[13-[(1,1-dihydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]hex-4-enoate
CID 118644951
3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]butanoic acid
CID 144692397
trans-ethyl (1S,2S)-2-[4-[[13-(1,1-dioxothian-4-yl)oxy-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate
CID 118629951
prop-1-yne;3-[4-[[13-(thian-4-ylmethoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid
CID 144692302

Frequently Asked Questions

What is the IUPAC name of 4-[(14-ethyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)oxymethyl]thiane 1,1-dioxide?
The IUPAC name of 4-[(14-ethyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)oxymethyl]thiane 1,1-dioxide (CID 163856837) is 4-[(14-ethyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)oxymethyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[(14-ethyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)oxymethyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[(14-ethyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)oxymethyl]thiane 1,1-dioxide is CCc1ccc2c(c1)-c1ccc(OCC3CCS(=O)(=O)CC3)cc1CCC2.
What is the InChIKey of 4-[(14-ethyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)oxymethyl]thiane 1,1-dioxide?
The InChIKey is OZAIOYFGYSZGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3S/c1-2-17-6-7-19-4-3-5-20-15-21(8-9-22(20)23(19)14-17)26-16-18-10-12-27(24,25)13-11-18/h6-9,14-15,18H,2-5,10-13,16H2,1H3.
What are the key properties of 4-[(14-ethyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)oxymethyl]thiane 1,1-dioxide?
4-[(14-ethyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)oxymethyl]thiane 1,1-dioxide has a molecular weight of 384.54 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(14-ethyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)oxymethyl]thiane 1,1-dioxide is sourced from PubChem (CID 163856837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).