(2-methyl-1-phenyl-3-phosphanylpropan-2-yl) thiocyanate

C11H14NPS — CID 175179491

IUPAC(2-methyl-1-phenyl-3-phosphanylpropan-2-yl) thiocyanate
SMILESCC(CP)(Cc1ccccc1)SC#N
InChIInChI=1S/C11H14NPS/c1-11(8-13,14-9-12)7-10-5-3-2-4-6-10/h2-6H,7-8,13H2,1H3
InChIKeyPMBIQUDBSZQFSF-UHFFFAOYSA-N
MW223.28 g/mol
LogP3.08
Rot. Bonds4

About (2-methyl-1-phenyl-3-phosphanylpropan-2-yl) thiocyanate

(2-methyl-1-phenyl-3-phosphanylpropan-2-yl) thiocyanate (PubChem CID 175179491) has the molecular formula C11H14NPS and a molecular weight of 223.28 g/mol. Its IUPAC name is (2-methyl-1-phenyl-3-phosphanylpropan-2-yl) thiocyanate.

Molecular Properties

Compound Name(2-methyl-1-phenyl-3-phosphanylpropan-2-yl) thiocyanate
PubChem CID175179491
Molecular FormulaC11H14NPS
Molecular Weight223.28 g/mol
Exact Mass223.06
IUPAC Name(2-methyl-1-phenyl-3-phosphanylpropan-2-yl) thiocyanate
SMILESCC(CP)(Cc1ccccc1)SC#N
InChIInChI=1S/C11H14NPS/c1-11(8-13,14-9-12)7-10-5-3-2-4-6-10/h2-6H,7-8,13H2,1H3
InChIKeyPMBIQUDBSZQFSF-UHFFFAOYSA-N
XLogP3.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile
CID 122229682
2-benzyl-2-methylbutanenitrile
CID 65377862
[2-methyl-2-(2-methyl-1-phenylpropan-2-yl)sulfanylpropyl]benzene
CID 66796999
(2,2-dibenzyl-3-phenylpropyl)phosphane;hydrochloride
CID 173073292
(2-fluoro-2-methylpropyl)benzene
CID 14343442
2,2-dimethylpropylbenzene;methanol
CID 157125736
2-benzyl-2-hydroxypropanedinitrile
CID 15525239
2,2-difluoro-3-phenylpropanenitrile
CID 83855334
N-[2-(hydroxyamino)-1-phenylpropan-2-yl]hydroxylamine
CID 141409556
(2S)-2-methyl-3-phenyl-2-trimethylsilyloxypropanenitrile
CID 12024907
(2R)-2-benzyl-2-hydroxybutanenitrile
CID 124564557
(2-benzyl-2,3,3-trimethyl-4-phenylbutyl)benzene
CID 140921791

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-phenyl-3-phosphanylpropan-2-yl) thiocyanate?
The IUPAC name of (2-methyl-1-phenyl-3-phosphanylpropan-2-yl) thiocyanate (CID 175179491) is (2-methyl-1-phenyl-3-phosphanylpropan-2-yl) thiocyanate.
What is the SMILES notation for (2-methyl-1-phenyl-3-phosphanylpropan-2-yl) thiocyanate?
The canonical SMILES for (2-methyl-1-phenyl-3-phosphanylpropan-2-yl) thiocyanate is CC(CP)(Cc1ccccc1)SC#N.
What is the InChIKey of (2-methyl-1-phenyl-3-phosphanylpropan-2-yl) thiocyanate?
The InChIKey is PMBIQUDBSZQFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NPS/c1-11(8-13,14-9-12)7-10-5-3-2-4-6-10/h2-6H,7-8,13H2,1H3.
What are the key properties of (2-methyl-1-phenyl-3-phosphanylpropan-2-yl) thiocyanate?
(2-methyl-1-phenyl-3-phosphanylpropan-2-yl) thiocyanate has a molecular weight of 223.28 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-phenyl-3-phosphanylpropan-2-yl) thiocyanate is sourced from PubChem (CID 175179491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).