S-[4-chloro-5-methyl-2-[(E)-[7-methyl-6-[(Z)-prop-1-enyl]-8,9-dihydrobenzo[7]annulen-5-ylidene]methyl]phenyl]thiohydroxylamine

C23H24ClNS — CID 142906467

IUPACS-[4-chloro-5-methyl-2-[(E)-[7-methyl-6-[(Z)-prop-1-enyl]-8,9-dihydrobenzo[7]annulen-5-ylidene]methyl]phenyl]thiohydroxylamine
SMILESC/C=C\C1=C(C)CCc2ccccc2/C1=C/c1cc(Cl)c(C)cc1SN
InChIInChI=1S/C23H24ClNS/c1-4-7-19-15(2)10-11-17-8-5-6-9-20(17)21(19)13-18-14-22(24)16(3)12-23(18)26-25/h4-9,12-14H,10-11,25H2,1-3H3/b7-4-,21-13+
InChIKeyUIIOVQMUJXXSKL-FGZBOCPFSA-N
MW381.97 g/mol
LogP6.99
Rot. Bonds3

About S-[4-chloro-5-methyl-2-[(E)-[7-methyl-6-[(Z)-prop-1-enyl]-8,9-dihydrobenzo[7]annulen-5-ylidene]methyl]phenyl]thiohydroxylamine

S-[4-chloro-5-methyl-2-[(E)-[7-methyl-6-[(Z)-prop-1-enyl]-8,9-dihydrobenzo[7]annulen-5-ylidene]methyl]phenyl]thiohydroxylamine (PubChem CID 142906467) has the molecular formula C23H24ClNS and a molecular weight of 381.97 g/mol. Its IUPAC name is S-[4-chloro-5-methyl-2-[(E)-[7-methyl-6-[(Z)-prop-1-enyl]-8,9-dihydrobenzo[7]annulen-5-ylidene]methyl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-chloro-5-methyl-2-[(E)-[7-methyl-6-[(Z)-prop-1-enyl]-8,9-dihydrobenzo[7]annulen-5-ylidene]methyl]phenyl]thiohydroxylamine
PubChem CID142906467
Molecular FormulaC23H24ClNS
Molecular Weight381.97 g/mol
Exact Mass381.13
IUPAC NameS-[4-chloro-5-methyl-2-[(E)-[7-methyl-6-[(Z)-prop-1-enyl]-8,9-dihydrobenzo[7]annulen-5-ylidene]methyl]phenyl]thiohydroxylamine
SMILESC/C=C\C1=C(C)CCc2ccccc2/C1=C/c1cc(Cl)c(C)cc1SN
InChIInChI=1S/C23H24ClNS/c1-4-7-19-15(2)10-11-17-8-5-6-9-20(17)21(19)13-18-14-22(24)16(3)12-23(18)26-25/h4-9,12-14H,10-11,25H2,1-3H3/b7-4-,21-13+
InChIKeyUIIOVQMUJXXSKL-FGZBOCPFSA-N
XLogP6.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.97
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-chloro-5-methyl-2-[(E)-[7-methyl-6-[(Z)-prop-1-enyl]-8,9-dihydrobenzo[7]annulen-5-ylidene]methyl]phenyl]thiohydroxylamine?
The IUPAC name of S-[4-chloro-5-methyl-2-[(E)-[7-methyl-6-[(Z)-prop-1-enyl]-8,9-dihydrobenzo[7]annulen-5-ylidene]methyl]phenyl]thiohydroxylamine (CID 142906467) is S-[4-chloro-5-methyl-2-[(E)-[7-methyl-6-[(Z)-prop-1-enyl]-8,9-dihydrobenzo[7]annulen-5-ylidene]methyl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-chloro-5-methyl-2-[(E)-[7-methyl-6-[(Z)-prop-1-enyl]-8,9-dihydrobenzo[7]annulen-5-ylidene]methyl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-chloro-5-methyl-2-[(E)-[7-methyl-6-[(Z)-prop-1-enyl]-8,9-dihydrobenzo[7]annulen-5-ylidene]methyl]phenyl]thiohydroxylamine is C/C=C\C1=C(C)CCc2ccccc2/C1=C/c1cc(Cl)c(C)cc1SN.
What is the InChIKey of S-[4-chloro-5-methyl-2-[(E)-[7-methyl-6-[(Z)-prop-1-enyl]-8,9-dihydrobenzo[7]annulen-5-ylidene]methyl]phenyl]thiohydroxylamine?
The InChIKey is UIIOVQMUJXXSKL-FGZBOCPFSA-N. The full InChI is InChI=1S/C23H24ClNS/c1-4-7-19-15(2)10-11-17-8-5-6-9-20(17)21(19)13-18-14-22(24)16(3)12-23(18)26-25/h4-9,12-14H,10-11,25H2,1-3H3/b7-4-,21-13+.
What are the key properties of S-[4-chloro-5-methyl-2-[(E)-[7-methyl-6-[(Z)-prop-1-enyl]-8,9-dihydrobenzo[7]annulen-5-ylidene]methyl]phenyl]thiohydroxylamine?
S-[4-chloro-5-methyl-2-[(E)-[7-methyl-6-[(Z)-prop-1-enyl]-8,9-dihydrobenzo[7]annulen-5-ylidene]methyl]phenyl]thiohydroxylamine has a molecular weight of 381.97 g/mol, XLogP of 6.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-chloro-5-methyl-2-[(E)-[7-methyl-6-[(Z)-prop-1-enyl]-8,9-dihydrobenzo[7]annulen-5-ylidene]methyl]phenyl]thiohydroxylamine is sourced from PubChem (CID 142906467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).