1-[1,3,3-tris(tert-butylsulfanyl)propa-1,2-dienyl]naphthalene

C25H34S3 — CID 15063308

IUPAC1-[1,3,3-tris(tert-butylsulfanyl)propa-1,2-dienyl]naphthalene
SMILESCC(C)(C)SC(=C=C(SC(C)(C)C)c1cccc2ccccc12)SC(C)(C)C
InChIInChI=1S/C25H34S3/c1-23(2,3)26-21(17-22(27-24(4,5)6)28-25(7,8)9)20-16-12-14-18-13-10-11-15-19(18)20/h10-16H,1-9H3
InChIKeyUYJKNIVQDLIVCZ-UHFFFAOYSA-N
MW430.75 g/mol
LogP9.22
Rot. Bonds4

About 1-[1,3,3-tris(tert-butylsulfanyl)propa-1,2-dienyl]naphthalene

1-[1,3,3-tris(tert-butylsulfanyl)propa-1,2-dienyl]naphthalene (PubChem CID 15063308) has the molecular formula C25H34S3 and a molecular weight of 430.75 g/mol. Its IUPAC name is 1-[1,3,3-tris(tert-butylsulfanyl)propa-1,2-dienyl]naphthalene.

Molecular Properties

Compound Name1-[1,3,3-tris(tert-butylsulfanyl)propa-1,2-dienyl]naphthalene
PubChem CID15063308
Molecular FormulaC25H34S3
Molecular Weight430.75 g/mol
Exact Mass430.18
IUPAC Name1-[1,3,3-tris(tert-butylsulfanyl)propa-1,2-dienyl]naphthalene
SMILESCC(C)(C)SC(=C=C(SC(C)(C)C)c1cccc2ccccc12)SC(C)(C)C
InChIInChI=1S/C25H34S3/c1-23(2,3)26-21(17-22(27-24(4,5)6)28-25(7,8)9)20-16-12-14-18-13-10-11-15-19(18)20/h10-16H,1-9H3
InChIKeyUYJKNIVQDLIVCZ-UHFFFAOYSA-N
XLogP9.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.75
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butylsulfanyl-1-naphthalen-1-ylethanone
CID 60645589
CID 102208465
CID 102208465
2-phenylpropan-2-yl naphthalene-1-carbodithioate
CID 10193325
2-hydroxy-2-naphthalen-1-ylpropanenitrile
CID 102137680
1-naphthalen-1-ylethylidenezirconium(2+)
CID 158619381
2-methyl-5-naphthalen-1-ylhex-3-yne-2,5-diol
CID 3762729
(5S)-2-methyl-5-naphthalen-1-ylhex-3-yne-2,5-diol
CID 909128
(Z)-3-amino-4-methoxy-4-methyl-1-naphthalen-1-ylpent-2-en-1-one
CID 91872079
azane;1-prop-1-en-2-ylnaphthalene
CID 122612227
1-(1-phenylprop-1-enyl)naphthalene
CID 54216225
1-naphthalen-1-ylbutane-1,2-dione
CID 139265593
N-(1-amino-2-methylpropan-2-yl)naphthalene-1-carboxamide;hydrochloride
CID 119522938

Frequently Asked Questions

What is the IUPAC name of 1-[1,3,3-tris(tert-butylsulfanyl)propa-1,2-dienyl]naphthalene?
The IUPAC name of 1-[1,3,3-tris(tert-butylsulfanyl)propa-1,2-dienyl]naphthalene (CID 15063308) is 1-[1,3,3-tris(tert-butylsulfanyl)propa-1,2-dienyl]naphthalene.
What is the SMILES notation for 1-[1,3,3-tris(tert-butylsulfanyl)propa-1,2-dienyl]naphthalene?
The canonical SMILES for 1-[1,3,3-tris(tert-butylsulfanyl)propa-1,2-dienyl]naphthalene is CC(C)(C)SC(=C=C(SC(C)(C)C)c1cccc2ccccc12)SC(C)(C)C.
What is the InChIKey of 1-[1,3,3-tris(tert-butylsulfanyl)propa-1,2-dienyl]naphthalene?
The InChIKey is UYJKNIVQDLIVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34S3/c1-23(2,3)26-21(17-22(27-24(4,5)6)28-25(7,8)9)20-16-12-14-18-13-10-11-15-19(18)20/h10-16H,1-9H3.
What are the key properties of 1-[1,3,3-tris(tert-butylsulfanyl)propa-1,2-dienyl]naphthalene?
1-[1,3,3-tris(tert-butylsulfanyl)propa-1,2-dienyl]naphthalene has a molecular weight of 430.75 g/mol, XLogP of 9.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3,3-tris(tert-butylsulfanyl)propa-1,2-dienyl]naphthalene is sourced from PubChem (CID 15063308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).