butan-2-yloxy-[(3-propan-2-yl-1-benzothiophen-2-yl)methyl]phosphinic acid

C16H23O3PS — CID 87146796

IUPACbutan-2-yloxy-[(3-propan-2-yl-1-benzothiophen-2-yl)methyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)Cc1sc2ccccc2c1C(C)C
InChIInChI=1S/C16H23O3PS/c1-5-12(4)19-20(17,18)10-15-16(11(2)3)13-8-6-7-9-14(13)21-15/h6-9,11-12H,5,10H2,1-4H3,(H,17,18)
InChIKeyLGUUYYQOWJRLLG-UHFFFAOYSA-N
MW326.40 g/mol
LogP5.53
Rot. Bonds6

About butan-2-yloxy-[(3-propan-2-yl-1-benzothiophen-2-yl)methyl]phosphinic acid

butan-2-yloxy-[(3-propan-2-yl-1-benzothiophen-2-yl)methyl]phosphinic acid (PubChem CID 87146796) has the molecular formula C16H23O3PS and a molecular weight of 326.40 g/mol. Its IUPAC name is butan-2-yloxy-[(3-propan-2-yl-1-benzothiophen-2-yl)methyl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-[(3-propan-2-yl-1-benzothiophen-2-yl)methyl]phosphinic acid
PubChem CID87146796
Molecular FormulaC16H23O3PS
Molecular Weight326.40 g/mol
Exact Mass326.11
IUPAC Namebutan-2-yloxy-[(3-propan-2-yl-1-benzothiophen-2-yl)methyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)Cc1sc2ccccc2c1C(C)C
InChIInChI=1S/C16H23O3PS/c1-5-12(4)19-20(17,18)10-15-16(11(2)3)13-8-6-7-9-14(13)21-15/h6-9,11-12H,5,10H2,1-4H3,(H,17,18)
InChIKeyLGUUYYQOWJRLLG-UHFFFAOYSA-N
XLogP5.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.40
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yloxy-[(2-hydroxynaphthalen-1-yl)methyl]phosphinic acid
CID 87175695
butan-2-yloxy-[(4-methylphenyl)methyl]phosphinic acid
CID 87175597
methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid
CID 161110509
3-(1-ethoxyethyl)-2-propyl-1-benzothiophene
CID 101433467
3-bromo-2-(diethoxyphosphorylmethyl)-1-benzothiophene
CID 59651649
naphthalen-2-ylmethyl(pentan-2-yloxy)phosphinic acid
CID 152677811
diethyl 2-(2-prop-2-enyl-1-benzothiophen-3-yl)propanedioate
CID 14975071
butan-2-yloxy-[[4-(2-hydroxyethoxy)phenyl]methyl]phosphinic acid
CID 87176074
butan-2-yloxy-[[4-(4-hydroxyphenyl)sulfanylphenyl]methyl]phosphinic acid
CID 87175755
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine
CID 63453706
2-tert-butyl-3-propan-2-yl-1-benzothiophene
CID 59864444
butan-2-yloxy-[1-hydroxy-1-[hydroxy(phenyl)phosphoryl]ethyl]phosphinic acid
CID 87905295

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[(3-propan-2-yl-1-benzothiophen-2-yl)methyl]phosphinic acid?
The IUPAC name of butan-2-yloxy-[(3-propan-2-yl-1-benzothiophen-2-yl)methyl]phosphinic acid (CID 87146796) is butan-2-yloxy-[(3-propan-2-yl-1-benzothiophen-2-yl)methyl]phosphinic acid.
What is the SMILES notation for butan-2-yloxy-[(3-propan-2-yl-1-benzothiophen-2-yl)methyl]phosphinic acid?
The canonical SMILES for butan-2-yloxy-[(3-propan-2-yl-1-benzothiophen-2-yl)methyl]phosphinic acid is CCC(C)OP(=O)(O)Cc1sc2ccccc2c1C(C)C.
What is the InChIKey of butan-2-yloxy-[(3-propan-2-yl-1-benzothiophen-2-yl)methyl]phosphinic acid?
The InChIKey is LGUUYYQOWJRLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O3PS/c1-5-12(4)19-20(17,18)10-15-16(11(2)3)13-8-6-7-9-14(13)21-15/h6-9,11-12H,5,10H2,1-4H3,(H,17,18).
What are the key properties of butan-2-yloxy-[(3-propan-2-yl-1-benzothiophen-2-yl)methyl]phosphinic acid?
butan-2-yloxy-[(3-propan-2-yl-1-benzothiophen-2-yl)methyl]phosphinic acid has a molecular weight of 326.40 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[(3-propan-2-yl-1-benzothiophen-2-yl)methyl]phosphinic acid is sourced from PubChem (CID 87146796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).