(1R)-1-methylspiro[1,2-dihydro-[1]benzothiolo[3,2-f]isoindole-3,5'-cyclopenta-1,3-diene]

C19H15NS — CID 118033780

IUPAC(1R)-1-methylspiro[1,2-dihydro-[1]benzothiolo[3,2-f]isoindole-3,5'-cyclopenta-1,3-diene]
SMILESC[C@H]1NC2(C=CC=C2)c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C19H15NS/c1-12-14-11-18-15(13-6-2-3-7-17(13)21-18)10-16(14)19(20-12)8-4-5-9-19/h2-12,20H,1H3/t12-/m1/s1
InChIKeyKGZZRLUCCUUCKW-GFCCVEGCSA-N
MW289.40 g/mol
LogP5.04
Rot. Bonds

About (1R)-1-methylspiro[1,2-dihydro-[1]benzothiolo[3,2-f]isoindole-3,5'-cyclopenta-1,3-diene]

(1R)-1-methylspiro[1,2-dihydro-[1]benzothiolo[3,2-f]isoindole-3,5'-cyclopenta-1,3-diene] (PubChem CID 118033780) has the molecular formula C19H15NS and a molecular weight of 289.40 g/mol. Its IUPAC name is (1R)-1-methylspiro[1,2-dihydro-[1]benzothiolo[3,2-f]isoindole-3,5'-cyclopenta-1,3-diene].

Molecular Properties

Compound Name(1R)-1-methylspiro[1,2-dihydro-[1]benzothiolo[3,2-f]isoindole-3,5'-cyclopenta-1,3-diene]
PubChem CID118033780
Molecular FormulaC19H15NS
Molecular Weight289.40 g/mol
Exact Mass289.09
IUPAC Name(1R)-1-methylspiro[1,2-dihydro-[1]benzothiolo[3,2-f]isoindole-3,5'-cyclopenta-1,3-diene]
SMILESC[C@H]1NC2(C=CC=C2)c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C19H15NS/c1-12-14-11-18-15(13-6-2-3-7-17(13)21-18)10-16(14)19(20-12)8-4-5-9-19/h2-12,20H,1H3/t12-/m1/s1
InChIKeyKGZZRLUCCUUCKW-GFCCVEGCSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.40
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R)-1-methylspiro[1,2-dihydro-[1]benzothiolo[3,2-f]isoindole-3,5'-cyclopenta-1,3-diene] with MolForge

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Related Compounds

7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiole
CID 169030116
17,21,21-trimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 146250045
bis(dibenzothiophene);ethane
CID 143921746
17,17-dimethyl-21,21-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-1(13),2,4,6,8,11,14(20),15,18-nonaene
CID 167132268
dibenzothiophene;methane
CID 162233710
14-[5-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459758
7,7,9-trimethylfluoreno[2,3-b][1]benzothiole
CID 129267057
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
N-methyldibenzothiophen-2-amine
CID 138617905
20,20,21,21-tetramethyl-N,N-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-16-amine
CID 163425988
15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene
CID 145449904
7-chloro-11,11-diphenylfluoreno[3,2-b][1]benzothiole
CID 163413973

Frequently Asked Questions

What is the IUPAC name of (1R)-1-methylspiro[1,2-dihydro-[1]benzothiolo[3,2-f]isoindole-3,5'-cyclopenta-1,3-diene]?
The IUPAC name of (1R)-1-methylspiro[1,2-dihydro-[1]benzothiolo[3,2-f]isoindole-3,5'-cyclopenta-1,3-diene] (CID 118033780) is (1R)-1-methylspiro[1,2-dihydro-[1]benzothiolo[3,2-f]isoindole-3,5'-cyclopenta-1,3-diene].
What is the SMILES notation for (1R)-1-methylspiro[1,2-dihydro-[1]benzothiolo[3,2-f]isoindole-3,5'-cyclopenta-1,3-diene]?
The canonical SMILES for (1R)-1-methylspiro[1,2-dihydro-[1]benzothiolo[3,2-f]isoindole-3,5'-cyclopenta-1,3-diene] is C[C@H]1NC2(C=CC=C2)c2cc3c(cc21)sc1ccccc13.
What is the InChIKey of (1R)-1-methylspiro[1,2-dihydro-[1]benzothiolo[3,2-f]isoindole-3,5'-cyclopenta-1,3-diene]?
The InChIKey is KGZZRLUCCUUCKW-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H15NS/c1-12-14-11-18-15(13-6-2-3-7-17(13)21-18)10-16(14)19(20-12)8-4-5-9-19/h2-12,20H,1H3/t12-/m1/s1.
What are the key properties of (1R)-1-methylspiro[1,2-dihydro-[1]benzothiolo[3,2-f]isoindole-3,5'-cyclopenta-1,3-diene]?
(1R)-1-methylspiro[1,2-dihydro-[1]benzothiolo[3,2-f]isoindole-3,5'-cyclopenta-1,3-diene] has a molecular weight of 289.40 g/mol, XLogP of 5.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-methylspiro[1,2-dihydro-[1]benzothiolo[3,2-f]isoindole-3,5'-cyclopenta-1,3-diene] is sourced from PubChem (CID 118033780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).