2-phenylpropan-2-yl naphthalene-1-carbodithioate

C20H18S2 — CID 10193325

IUPAC2-phenylpropan-2-yl naphthalene-1-carbodithioate
SMILESCC(C)(SC(=S)c1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C20H18S2/c1-20(2,16-11-4-3-5-12-16)22-19(21)18-14-8-10-15-9-6-7-13-17(15)18/h3-14H,1-2H3
InChIKeyQRZHEMOVLWTBSO-UHFFFAOYSA-N
MW322.50 g/mol
LogP6.18
Rot. Bonds3

About 2-phenylpropan-2-yl naphthalene-1-carbodithioate

2-phenylpropan-2-yl naphthalene-1-carbodithioate (PubChem CID 10193325) has the molecular formula C20H18S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 2-phenylpropan-2-yl naphthalene-1-carbodithioate.

Molecular Properties

Compound Name2-phenylpropan-2-yl naphthalene-1-carbodithioate
PubChem CID10193325
Molecular FormulaC20H18S2
Molecular Weight322.50 g/mol
Exact Mass322.08
IUPAC Name2-phenylpropan-2-yl naphthalene-1-carbodithioate
SMILESCC(C)(SC(=S)c1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C20H18S2/c1-20(2,16-11-4-3-5-12-16)22-19(21)18-14-8-10-15-9-6-7-13-17(15)18/h3-14H,1-2H3
InChIKeyQRZHEMOVLWTBSO-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-1-naphthalen-1-ylethanethione
CID 23496318
1-naphthalen-1-ylethylidenezirconium(2+)
CID 158619381
2-phenylpropan-2-yl 2-(6-methylcyclohexa-2,4-dien-1-yl)ethanedithioate
CID 123189116
CID 102208465
CID 102208465
CID 131842500
CID 131842500
1-[1,3,3-tris(tert-butylsulfanyl)propa-1,2-dienyl]naphthalene
CID 15063308
2-tert-butylsulfanyl-1-naphthalen-1-ylethanone
CID 60645589
S-(2-phenylpropan-2-yl) chloromethanethioate
CID 13089654
2-methyl-2-(naphthalene-1-carbonylamino)butanoic acid
CID 79792523
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
azane;1-prop-1-en-2-ylnaphthalene
CID 122612227

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl naphthalene-1-carbodithioate?
The IUPAC name of 2-phenylpropan-2-yl naphthalene-1-carbodithioate (CID 10193325) is 2-phenylpropan-2-yl naphthalene-1-carbodithioate.
What is the SMILES notation for 2-phenylpropan-2-yl naphthalene-1-carbodithioate?
The canonical SMILES for 2-phenylpropan-2-yl naphthalene-1-carbodithioate is CC(C)(SC(=S)c1cccc2ccccc12)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl naphthalene-1-carbodithioate?
The InChIKey is QRZHEMOVLWTBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18S2/c1-20(2,16-11-4-3-5-12-16)22-19(21)18-14-8-10-15-9-6-7-13-17(15)18/h3-14H,1-2H3.
What are the key properties of 2-phenylpropan-2-yl naphthalene-1-carbodithioate?
2-phenylpropan-2-yl naphthalene-1-carbodithioate has a molecular weight of 322.50 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl naphthalene-1-carbodithioate is sourced from PubChem (CID 10193325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).