1-(3-aminophenyl)sulfanyl-3-(3,6-dibromocarbazol-9-yl)propan-2-ol

C21H18Br2N2OS — CID 58065865

IUPAC1-(3-aminophenyl)sulfanyl-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
SMILESNc1cccc(SCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIInChI=1S/C21H18Br2N2OS/c22-13-4-6-20-18(8-13)19-9-14(23)5-7-21(19)25(20)11-16(26)12-27-17-3-1-2-15(24)10-17/h1-10,16,26H,11-12,24H2
InChIKeyHERLATYILHOYCB-UHFFFAOYSA-N
MW506.26 g/mol
LogP6.05
Rot. Bonds5

About 1-(3-aminophenyl)sulfanyl-3-(3,6-dibromocarbazol-9-yl)propan-2-ol

1-(3-aminophenyl)sulfanyl-3-(3,6-dibromocarbazol-9-yl)propan-2-ol (PubChem CID 58065865) has the molecular formula C21H18Br2N2OS and a molecular weight of 506.26 g/mol. Its IUPAC name is 1-(3-aminophenyl)sulfanyl-3-(3,6-dibromocarbazol-9-yl)propan-2-ol.

Molecular Properties

Compound Name1-(3-aminophenyl)sulfanyl-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
PubChem CID58065865
Molecular FormulaC21H18Br2N2OS
Molecular Weight506.26 g/mol
Exact Mass503.95
IUPAC Name1-(3-aminophenyl)sulfanyl-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
SMILESNc1cccc(SCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIInChI=1S/C21H18Br2N2OS/c22-13-4-6-20-18(8-13)19-9-14(23)5-7-21(19)25(20)11-16(26)12-27-17-3-1-2-15(24)10-17/h1-10,16,26H,11-12,24H2
InChIKeyHERLATYILHOYCB-UHFFFAOYSA-N
XLogP6.05
TPSA51.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.26
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-bromo-6-methylcarbazol-9-yl)-2-hydroxypropyl]sulfanylphenol
CID 144843267
1-[[5,6-bis(3-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
CID 127046564
1-carbazol-9-yl-3-phenylsulfanylpropan-2-ol
CID 70682192
1-(3,6-dibromocarbazol-9-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propan-2-ol
CID 127046734
N-benzyl-2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]sulfanylphenoxy]acetamide
CID 58065850
1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol
CID 66159590
(2R)-1-(3,6-dibromocarbazol-9-yl)-3-(diethylamino)propan-2-ol
CID 981296
(2R)-1-(3-bromocarbazol-9-yl)-3-[4-[(2S)-3-carbazol-9-yl-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 92764423
(2S)-1-(3,6-dibromocarbazol-9-yl)-3-phenoxypropan-2-ol
CID 52916664
1-(3-bromocarbazol-9-yl)-3-[4-(3-carbazol-9-yl-2-hydroxypropyl)piperazin-1-yl]propan-2-ol
CID 3098890
1-(3-bromophenyl)sulfanylpent-4-en-2-ol
CID 66159404
1-(3-aminophenyl)sulfanyl-3-cyclopentylpropan-2-ol
CID 103158873

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)sulfanyl-3-(3,6-dibromocarbazol-9-yl)propan-2-ol?
The IUPAC name of 1-(3-aminophenyl)sulfanyl-3-(3,6-dibromocarbazol-9-yl)propan-2-ol (CID 58065865) is 1-(3-aminophenyl)sulfanyl-3-(3,6-dibromocarbazol-9-yl)propan-2-ol.
What is the SMILES notation for 1-(3-aminophenyl)sulfanyl-3-(3,6-dibromocarbazol-9-yl)propan-2-ol?
The canonical SMILES for 1-(3-aminophenyl)sulfanyl-3-(3,6-dibromocarbazol-9-yl)propan-2-ol is Nc1cccc(SCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1.
What is the InChIKey of 1-(3-aminophenyl)sulfanyl-3-(3,6-dibromocarbazol-9-yl)propan-2-ol?
The InChIKey is HERLATYILHOYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2N2OS/c22-13-4-6-20-18(8-13)19-9-14(23)5-7-21(19)25(20)11-16(26)12-27-17-3-1-2-15(24)10-17/h1-10,16,26H,11-12,24H2.
What are the key properties of 1-(3-aminophenyl)sulfanyl-3-(3,6-dibromocarbazol-9-yl)propan-2-ol?
1-(3-aminophenyl)sulfanyl-3-(3,6-dibromocarbazol-9-yl)propan-2-ol has a molecular weight of 506.26 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)sulfanyl-3-(3,6-dibromocarbazol-9-yl)propan-2-ol is sourced from PubChem (CID 58065865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).