1-(2-aminophenyl)sulfanyl-3-methyl-1-phenylbut-3-en-2-ol

C17H19NOS — CID 134869671

IUPAC1-(2-aminophenyl)sulfanyl-3-methyl-1-phenylbut-3-en-2-ol
SMILESC=C(C)C(O)C(Sc1ccccc1N)c1ccccc1
InChIInChI=1S/C17H19NOS/c1-12(2)16(19)17(13-8-4-3-5-9-13)20-15-11-7-6-10-14(15)18/h3-11,16-17,19H,1,18H2,2H3
InChIKeyVCGVXJPLZDUZCU-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.04
Rot. Bonds5

About 1-(2-aminophenyl)sulfanyl-3-methyl-1-phenylbut-3-en-2-ol

1-(2-aminophenyl)sulfanyl-3-methyl-1-phenylbut-3-en-2-ol (PubChem CID 134869671) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-(2-aminophenyl)sulfanyl-3-methyl-1-phenylbut-3-en-2-ol.

Molecular Properties

Compound Name1-(2-aminophenyl)sulfanyl-3-methyl-1-phenylbut-3-en-2-ol
PubChem CID134869671
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name1-(2-aminophenyl)sulfanyl-3-methyl-1-phenylbut-3-en-2-ol
SMILESC=C(C)C(O)C(Sc1ccccc1N)c1ccccc1
InChIInChI=1S/C17H19NOS/c1-12(2)16(19)17(13-8-4-3-5-9-13)20-15-11-7-6-10-14(15)18/h3-11,16-17,19H,1,18H2,2H3
InChIKeyVCGVXJPLZDUZCU-UHFFFAOYSA-N
XLogP4.04
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-[3-[hydroxy-(3-methylphenyl)methyl]phenyl]prop-2-enenitrile
CID 44283725
(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-[3-(1-hydroxyethyl)phenyl]prop-2-enenitrile
CID 44284004
2-[(2-Amino-6-methylphenyl)sulfanyl]cyclohexanol
CID 661486
2-[(2-Aminophenyl)sulfanyl]-1-phenylethan-1-ol
CID 20496124
2-[(2-Aminophenyl)sulfanyl]cyclohexanol
CID 227816
trans-(1R,2R)-2-(2-amino-6-methylphenyl)sulfanylcyclohexan-1-ol
CID 950829
Methyl 3-[(2-aminophenyl)sulfanyl]-2-hydroxy-3-phenylpropanoate
CID 6618910
{2-[(4-Aminophenyl)sulfanyl]phenyl}methanol
CID 1042870
2-Hydroxypropyl-o-aminophenyl-sulfid
CID 129629602
1-phenyl-2-(N,N',S-triphenylsulfonodiimidoyl)ethanol
CID 132966604
1-(2-Aminophenyl)sulfanyl-1-phenylbut-3-en-2-ol
CID 134869646
4-(2-Aminophenyl)sulfanyl-2-methylpent-1-en-3-ol
CID 134892375

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)sulfanyl-3-methyl-1-phenylbut-3-en-2-ol?
The IUPAC name of 1-(2-aminophenyl)sulfanyl-3-methyl-1-phenylbut-3-en-2-ol (CID 134869671) is 1-(2-aminophenyl)sulfanyl-3-methyl-1-phenylbut-3-en-2-ol.
What is the SMILES notation for 1-(2-aminophenyl)sulfanyl-3-methyl-1-phenylbut-3-en-2-ol?
The canonical SMILES for 1-(2-aminophenyl)sulfanyl-3-methyl-1-phenylbut-3-en-2-ol is C=C(C)C(O)C(Sc1ccccc1N)c1ccccc1.
What is the InChIKey of 1-(2-aminophenyl)sulfanyl-3-methyl-1-phenylbut-3-en-2-ol?
The InChIKey is VCGVXJPLZDUZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-12(2)16(19)17(13-8-4-3-5-9-13)20-15-11-7-6-10-14(15)18/h3-11,16-17,19H,1,18H2,2H3.
What are the key properties of 1-(2-aminophenyl)sulfanyl-3-methyl-1-phenylbut-3-en-2-ol?
1-(2-aminophenyl)sulfanyl-3-methyl-1-phenylbut-3-en-2-ol has a molecular weight of 285.41 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)sulfanyl-3-methyl-1-phenylbut-3-en-2-ol is sourced from PubChem (CID 134869671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).