methylsulfanylmethane;phenoxathiine;phenoxybenzene

C90H80O7S7 — CID 161199096

IUPACmethylsulfanylmethane;phenoxathiine;phenoxybenzene
SMILESCSC.CSC.CSC.c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccccc2)cc1.c1ccc2c(c1)Oc1ccccc1S2.c1ccc2c(c1)Oc1ccccc1S2.c1ccc2c(c1)Oc1ccccc1S2.c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/4C12H8OS.3C12H10O.3C2H6S/c4*1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3*1-3-2/h4*1-8H;3*1-10H;3*1-2H3
InChIKeyUUSWQGCRIUUSJK-UHFFFAOYSA-N
MW1498.09 g/mol
LogP29.15
Rot. Bonds6

About methylsulfanylmethane;phenoxathiine;phenoxybenzene

methylsulfanylmethane;phenoxathiine;phenoxybenzene (PubChem CID 161199096) has the molecular formula C90H80O7S7 and a molecular weight of 1498.09 g/mol. Its IUPAC name is methylsulfanylmethane;phenoxathiine;phenoxybenzene.

Molecular Properties

Compound Namemethylsulfanylmethane;phenoxathiine;phenoxybenzene
PubChem CID161199096
Molecular FormulaC90H80O7S7
Molecular Weight1498.09 g/mol
Exact Mass1496.39
IUPAC Namemethylsulfanylmethane;phenoxathiine;phenoxybenzene
SMILESCSC.CSC.CSC.c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccccc2)cc1.c1ccc2c(c1)Oc1ccccc1S2.c1ccc2c(c1)Oc1ccccc1S2.c1ccc2c(c1)Oc1ccccc1S2.c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/4C12H8OS.3C12H10O.3C2H6S/c4*1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3*1-3-2/h4*1-8H;3*1-10H;3*1-2H3
InChIKeyUUSWQGCRIUUSJK-UHFFFAOYSA-N
XLogP29.15
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001498.09
LogP ≤ 529.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze methylsulfanylmethane;phenoxathiine;phenoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-Phenoxyphenyl)thianthren-5-ium
CID 59754814
1-Thianthren-1-yloxythianthrene
CID 167435101
12,32,52,72-Tetramethoxy-2,4,6,8-tetrathia-1,3,5,7(1,3)-tetrabenzenacyclooctaphane
CID 5242696
3,6,9,12,15,18,32,35,38,41,44,47-Dodecaoxa-25,54,59,60-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene
CID 11083509
3,6,9,12,15,29,32,35,38,41-Decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene
CID 11136565
25,26,27,28-Tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 11181417
10-[(1R,2R)-2-phenoxathiin-10-ium-10-ylcycloheptyl]phenoxathiin-10-ium diperchlorate
CID 11399793
8-Oxa-14,22-dithia-1-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 139048200
13,27-Dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene
CID 139175708
13,27-Dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene
CID 139175709
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine
CID 139189875
4,19,35,41-Tetrapropoxy-2,7,12,17,22,27-hexathiaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18(36),19,21(35),23,25,28,31,33-octadecaene
CID 166445905

Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethane;phenoxathiine;phenoxybenzene?
The IUPAC name of methylsulfanylmethane;phenoxathiine;phenoxybenzene (CID 161199096) is methylsulfanylmethane;phenoxathiine;phenoxybenzene.
What is the SMILES notation for methylsulfanylmethane;phenoxathiine;phenoxybenzene?
The canonical SMILES for methylsulfanylmethane;phenoxathiine;phenoxybenzene is CSC.CSC.CSC.c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccccc2)cc1.c1ccc2c(c1)Oc1ccccc1S2.c1ccc2c(c1)Oc1ccccc1S2.c1ccc2c(c1)Oc1ccccc1S2.c1ccc2c(c1)Oc1ccccc1S2.
What is the InChIKey of methylsulfanylmethane;phenoxathiine;phenoxybenzene?
The InChIKey is UUSWQGCRIUUSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H8OS.3C12H10O.3C2H6S/c4*1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3*1-3-2/h4*1-8H;3*1-10H;3*1-2H3.
What are the key properties of methylsulfanylmethane;phenoxathiine;phenoxybenzene?
methylsulfanylmethane;phenoxathiine;phenoxybenzene has a molecular weight of 1498.09 g/mol, XLogP of 29.15, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethane;phenoxathiine;phenoxybenzene is sourced from PubChem (CID 161199096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).