3-methoxy-2,3-dimethylbutane-2-thiol;7-methyl-9-phenyl-4a,9a-dihydrocarbazole

C26H33NOS — CID 144661565

IUPAC3-methoxy-2,3-dimethylbutane-2-thiol;7-methyl-9-phenyl-4a,9a-dihydrocarbazole
SMILESCOC(C)(C)C(C)(C)S.Cc1ccc2c(c1)N(c1ccccc1)C1C=CC=CC21
InChIInChI=1S/C19H17N.C7H16OS/c1-14-11-12-17-16-9-5-6-10-18(16)20(19(17)13-14)15-7-3-2-4-8-15;1-6(2,8-5)7(3,4)9/h2-13,16,18H,1H3;9H,1-5H3
InChIKeyHTSXVXXDTVBQKP-UHFFFAOYSA-N
MW407.62 g/mol
LogP6.84
Rot. Bonds3

About 3-methoxy-2,3-dimethylbutane-2-thiol;7-methyl-9-phenyl-4a,9a-dihydrocarbazole

3-methoxy-2,3-dimethylbutane-2-thiol;7-methyl-9-phenyl-4a,9a-dihydrocarbazole (PubChem CID 144661565) has the molecular formula C26H33NOS and a molecular weight of 407.62 g/mol. Its IUPAC name is 3-methoxy-2,3-dimethylbutane-2-thiol;7-methyl-9-phenyl-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name3-methoxy-2,3-dimethylbutane-2-thiol;7-methyl-9-phenyl-4a,9a-dihydrocarbazole
PubChem CID144661565
Molecular FormulaC26H33NOS
Molecular Weight407.62 g/mol
Exact Mass407.23
IUPAC Name3-methoxy-2,3-dimethylbutane-2-thiol;7-methyl-9-phenyl-4a,9a-dihydrocarbazole
SMILESCOC(C)(C)C(C)(C)S.Cc1ccc2c(c1)N(c1ccccc1)C1C=CC=CC21
InChIInChI=1S/C19H17N.C7H16OS/c1-14-11-12-17-16-9-5-6-10-18(16)20(19(17)13-14)15-7-3-2-4-8-15;1-6(2,8-5)7(3,4)9/h2-13,16,18H,1H3;9H,1-5H3
InChIKeyHTSXVXXDTVBQKP-UHFFFAOYSA-N
XLogP6.84
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.62
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

9-(4-methylphenyl)-4a,9a-dihydrocarbazole
CID 70834076
4-phenyl-N-[4-(9-phenyl-4b,8a-dihydrocarbazol-2-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 131993919
9-phenyl-3-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 156557997
CID 11027632
CID 11027632
10-[3-[(4aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]-9,9-dimethylacridine
CID 170073966
5-phenyl-11,12b-dihydro-4aH-indolo[3,2-b]carbazole
CID 66585340
5,11-bis(3-carbazol-9-ylphenyl)-4a,12b-dihydroindolo[3,2-b]carbazole
CID 170205828
3-(9-phenyl-4b,8a-dihydrocarbazol-2-yl)-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-2-yl)-9-(3-phenylphenyl)carbazole;9-(3-phenylphenyl)-2-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;9-(3-phenylphenyl)-2-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;9-(3-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-2-yl]carbazole;9-(4-phenylphenyl)-2-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 165068663
3-(4a,9a-dihydrocarbazol-9-yl)-N,N-bis(4-phenylphenyl)aniline
CID 155205314
9-[4-(3-methylphenyl)phenyl]-3-[9-[4-(3-methylphenyl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 144943124
6-bromo-9-(3-phenylphenyl)-4a,9a-dihydrocarbazole
CID 123494743
3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 123217944

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,3-dimethylbutane-2-thiol;7-methyl-9-phenyl-4a,9a-dihydrocarbazole?
The IUPAC name of 3-methoxy-2,3-dimethylbutane-2-thiol;7-methyl-9-phenyl-4a,9a-dihydrocarbazole (CID 144661565) is 3-methoxy-2,3-dimethylbutane-2-thiol;7-methyl-9-phenyl-4a,9a-dihydrocarbazole.
What is the SMILES notation for 3-methoxy-2,3-dimethylbutane-2-thiol;7-methyl-9-phenyl-4a,9a-dihydrocarbazole?
The canonical SMILES for 3-methoxy-2,3-dimethylbutane-2-thiol;7-methyl-9-phenyl-4a,9a-dihydrocarbazole is COC(C)(C)C(C)(C)S.Cc1ccc2c(c1)N(c1ccccc1)C1C=CC=CC21.
What is the InChIKey of 3-methoxy-2,3-dimethylbutane-2-thiol;7-methyl-9-phenyl-4a,9a-dihydrocarbazole?
The InChIKey is HTSXVXXDTVBQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N.C7H16OS/c1-14-11-12-17-16-9-5-6-10-18(16)20(19(17)13-14)15-7-3-2-4-8-15;1-6(2,8-5)7(3,4)9/h2-13,16,18H,1H3;9H,1-5H3.
What are the key properties of 3-methoxy-2,3-dimethylbutane-2-thiol;7-methyl-9-phenyl-4a,9a-dihydrocarbazole?
3-methoxy-2,3-dimethylbutane-2-thiol;7-methyl-9-phenyl-4a,9a-dihydrocarbazole has a molecular weight of 407.62 g/mol, XLogP of 6.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,3-dimethylbutane-2-thiol;7-methyl-9-phenyl-4a,9a-dihydrocarbazole is sourced from PubChem (CID 144661565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).