2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol

C39H45NO2S — CID 90337913

IUPAC2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
SMILESCCCC1(CCC)CCC2(CC1)c1ccccc1-c1c2cc(O)c2cc(N3CCOCC3)c(Sc3ccccc3C)cc12
InChIInChI=1S/C39H45NO2S/c1-4-14-38(15-5-2)16-18-39(19-17-38)31-12-8-7-11-28(31)37-30-25-36(43-35-13-9-6-10-27(35)3)33(40-20-22-42-23-21-40)24-29(30)34(41)26-32(37)39/h6-13,24-26,41H,4-5,14-23H2,1-3H3
InChIKeyNGUZHGXJRJXVTJ-UHFFFAOYSA-N
MW591.86 g/mol
LogP10.27
Rot. Bonds7

About 2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol

2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol (PubChem CID 90337913) has the molecular formula C39H45NO2S and a molecular weight of 591.86 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
PubChem CID90337913
Molecular FormulaC39H45NO2S
Molecular Weight591.86 g/mol
Exact Mass591.32
IUPAC Name2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
SMILESCCCC1(CCC)CCC2(CC1)c1ccccc1-c1c2cc(O)c2cc(N3CCOCC3)c(Sc3ccccc3C)cc12
InChIInChI=1S/C39H45NO2S/c1-4-14-38(15-5-2)16-18-39(19-17-38)31-12-8-7-11-28(31)37-30-25-36(43-35-13-9-6-10-27(35)3)33(40-20-22-42-23-21-40)24-29(30)34(41)26-32(37)39/h6-13,24-26,41H,4-5,14-23H2,1-3H3
InChIKeyNGUZHGXJRJXVTJ-UHFFFAOYSA-N
XLogP10.27
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.86
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol with MolForge

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Related Compounds

4-[5,5-bis(4-methoxyphenyl)-11-(2-methylphenyl)sulfanyl-1',1'-dipropylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-10-yl]morpholine
CID 90337917
7-butyl-3-methoxy-2-morpholin-4-ylbenzo[c]fluorene-5,7-diol
CID 68841390
3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 90337871
4-(7,7-diethyl-5-methoxy-3-methylsulfanylbenzo[c]fluoren-2-yl)morpholine
CID 170344894
1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 69097264
2-cyclohexa-1,5-dien-1-ylsulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
CID 167194579
7,7-dimethyl-9-morpholin-4-ylbenzo[c]fluoren-5-ol
CID 67130527
4-[21-butyl-5,5-bis(4-methoxyphenyl)-10-methylsulfanyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine
CID 168851554
1',1',5',5',16,18-hexamethyl-17,17-bis(trifluoromethyl)spiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol
CID 89115194
1',1'-diphenyl-17,17-di(propan-2-yl)spiro[18-oxa-16-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,4'-cyclohexane]-12-ol
CID 90194884
4-[2-(2-methylphenyl)phenyl]morpholine
CID 173334171
12-hydroxy-1',1',5',5',18-pentamethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-17-carbonitrile
CID 70935677

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol?
The IUPAC name of 2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol (CID 90337913) is 2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol.
What is the SMILES notation for 2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol?
The canonical SMILES for 2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol is CCCC1(CCC)CCC2(CC1)c1ccccc1-c1c2cc(O)c2cc(N3CCOCC3)c(Sc3ccccc3C)cc12.
What is the InChIKey of 2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol?
The InChIKey is NGUZHGXJRJXVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45NO2S/c1-4-14-38(15-5-2)16-18-39(19-17-38)31-12-8-7-11-28(31)37-30-25-36(43-35-13-9-6-10-27(35)3)33(40-20-22-42-23-21-40)24-29(30)34(41)26-32(37)39/h6-13,24-26,41H,4-5,14-23H2,1-3H3.
What are the key properties of 2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol?
2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol has a molecular weight of 591.86 g/mol, XLogP of 10.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol is sourced from PubChem (CID 90337913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).