2-benzyl-2-but-3-enyl-1,3-dithiane

C15H20S2 — CID 10858362

IUPAC2-benzyl-2-but-3-enyl-1,3-dithiane
SMILESC=CCCC1(Cc2ccccc2)SCCCS1
InChIInChI=1S/C15H20S2/c1-2-3-10-15(16-11-7-12-17-15)13-14-8-5-4-6-9-14/h2,4-6,8-9H,1,3,7,10-13H2
InChIKeyRHKKDKYSDLMTPO-UHFFFAOYSA-N
MW264.46 g/mol
LogP4.76
Rot. Bonds5

About 2-benzyl-2-but-3-enyl-1,3-dithiane

2-benzyl-2-but-3-enyl-1,3-dithiane (PubChem CID 10858362) has the molecular formula C15H20S2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 2-benzyl-2-but-3-enyl-1,3-dithiane.

Molecular Properties

Compound Name2-benzyl-2-but-3-enyl-1,3-dithiane
PubChem CID10858362
Molecular FormulaC15H20S2
Molecular Weight264.46 g/mol
Exact Mass264.10
IUPAC Name2-benzyl-2-but-3-enyl-1,3-dithiane
SMILESC=CCCC1(Cc2ccccc2)SCCCS1
InChIInChI=1S/C15H20S2/c1-2-3-10-15(16-11-7-12-17-15)13-14-8-5-4-6-9-14/h2,4-6,8-9H,1,3,7,10-13H2
InChIKeyRHKKDKYSDLMTPO-UHFFFAOYSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[2-(2-phenylethyl)-1,3-dithian-2-yl]-prop-2-enylsilane
CID 135078488
2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane
CID 72737617
but-3-enyl-[2-(3-methylbutyl)-1,3-dithian-2-yl]-diphenylsilane
CID 23547065
but-3-enyl-methyl-[2-(2-methylpropyl)-1,3-dithian-2-yl]-phenylsilane
CID 22967180
but-3-enylbenzene;silver
CID 174999453
benzyl 2-benzyl-2-but-3-enylpyrrolidine-1-carboxylate
CID 164853611
3-benzyl-3-prop-2-enylpiperidine
CID 123751014
3-benzyl-3-methyl-6,10-dithiaspiro[4.5]decan-4-ol
CID 589285
4-but-3-enyl-4-(2-phenylethynyl)oxane
CID 122371268
(2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one
CID 102031690
(2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one
CID 11183780
prop-2-enylbenzene
CID 159998516

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-but-3-enyl-1,3-dithiane?
The IUPAC name of 2-benzyl-2-but-3-enyl-1,3-dithiane (CID 10858362) is 2-benzyl-2-but-3-enyl-1,3-dithiane.
What is the SMILES notation for 2-benzyl-2-but-3-enyl-1,3-dithiane?
The canonical SMILES for 2-benzyl-2-but-3-enyl-1,3-dithiane is C=CCCC1(Cc2ccccc2)SCCCS1.
What is the InChIKey of 2-benzyl-2-but-3-enyl-1,3-dithiane?
The InChIKey is RHKKDKYSDLMTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20S2/c1-2-3-10-15(16-11-7-12-17-15)13-14-8-5-4-6-9-14/h2,4-6,8-9H,1,3,7,10-13H2.
What are the key properties of 2-benzyl-2-but-3-enyl-1,3-dithiane?
2-benzyl-2-but-3-enyl-1,3-dithiane has a molecular weight of 264.46 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-but-3-enyl-1,3-dithiane is sourced from PubChem (CID 10858362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).