(2-butylphenyl)-diphenylphosphane;thiocyanic acid

C23H24NPS — CID 172735043

IUPAC(2-butylphenyl)-diphenylphosphane;thiocyanic acid
SMILESCCCCc1ccccc1P(c1ccccc1)c1ccccc1.N#CS
InChIInChI=1S/C22H23P.CHNS/c1-2-3-12-19-13-10-11-18-22(19)23(20-14-6-4-7-15-20)21-16-8-5-9-17-21;2-1-3/h4-11,13-18H,2-3,12H2,1H3;3H
InChIKeyIHWHUUVEOOUDOS-UHFFFAOYSA-N
MW377.49 g/mol
LogP5.18
Rot. Bonds6

About (2-butylphenyl)-diphenylphosphane;thiocyanic acid

(2-butylphenyl)-diphenylphosphane;thiocyanic acid (PubChem CID 172735043) has the molecular formula C23H24NPS and a molecular weight of 377.49 g/mol. Its IUPAC name is (2-butylphenyl)-diphenylphosphane;thiocyanic acid.

Molecular Properties

Compound Name(2-butylphenyl)-diphenylphosphane;thiocyanic acid
PubChem CID172735043
Molecular FormulaC23H24NPS
Molecular Weight377.49 g/mol
Exact Mass377.14
IUPAC Name(2-butylphenyl)-diphenylphosphane;thiocyanic acid
SMILESCCCCc1ccccc1P(c1ccccc1)c1ccccc1.N#CS
InChIInChI=1S/C22H23P.CHNS/c1-2-3-12-19-13-10-11-18-22(19)23(20-14-6-4-7-15-20)21-16-8-5-9-17-21;2-1-3/h4-11,13-18H,2-3,12H2,1H3;3H
InChIKeyIHWHUUVEOOUDOS-UHFFFAOYSA-N
XLogP5.18
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-butylphenyl)-diphenylphosphane;hydrobromide
CID 173070100
(2-pentylphenyl)-diphenylphosphane
CID 22731138
(2-ethylphenyl)-diphenylphosphane;hydrobromide
CID 172692670
2-(2-diphenylphosphanylphenyl)ethanol;hydrochloride
CID 172741972
ethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide
CID 172866097
(2,3-dibutylphenyl)-methyl-phenylphosphane
CID 90110911
(2-nonylphenyl)phosphane;triphenylphosphane
CID 174888217
CID 159940559
CID 159940559
lithium (2-diphenylphosphanylphenyl)methanolate
CID 102445042
1-bis(2-butylphenyl)phosphanylpentyl-bis(2-butylphenyl)phosphane
CID 90109957
2-(2-diphenylphosphanylphenyl)ethane-1,1,1-triol
CID 155445648
[2-(chloromethyl)phenyl]-diphenylphosphane;hydrochloride
CID 172706250

Frequently Asked Questions

What is the IUPAC name of (2-butylphenyl)-diphenylphosphane;thiocyanic acid?
The IUPAC name of (2-butylphenyl)-diphenylphosphane;thiocyanic acid (CID 172735043) is (2-butylphenyl)-diphenylphosphane;thiocyanic acid.
What is the SMILES notation for (2-butylphenyl)-diphenylphosphane;thiocyanic acid?
The canonical SMILES for (2-butylphenyl)-diphenylphosphane;thiocyanic acid is CCCCc1ccccc1P(c1ccccc1)c1ccccc1.N#CS.
What is the InChIKey of (2-butylphenyl)-diphenylphosphane;thiocyanic acid?
The InChIKey is IHWHUUVEOOUDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23P.CHNS/c1-2-3-12-19-13-10-11-18-22(19)23(20-14-6-4-7-15-20)21-16-8-5-9-17-21;2-1-3/h4-11,13-18H,2-3,12H2,1H3;3H.
What are the key properties of (2-butylphenyl)-diphenylphosphane;thiocyanic acid?
(2-butylphenyl)-diphenylphosphane;thiocyanic acid has a molecular weight of 377.49 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylphenyl)-diphenylphosphane;thiocyanic acid is sourced from PubChem (CID 172735043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).