butylsulfanyl(1-phenylethylsulfanyl)methanethione

C13H18S3 — CID 87857320

IUPACbutylsulfanyl(1-phenylethylsulfanyl)methanethione
SMILESCCCCSC(=S)SC(C)c1ccccc1
InChIInChI=1S/C13H18S3/c1-3-4-10-15-13(14)16-11(2)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyJXFAQHUCCFDABT-UHFFFAOYSA-N
MW270.49 g/mol
LogP5.30
Rot. Bonds5

About butylsulfanyl(1-phenylethylsulfanyl)methanethione

butylsulfanyl(1-phenylethylsulfanyl)methanethione (PubChem CID 87857320) has the molecular formula C13H18S3 and a molecular weight of 270.49 g/mol. Its IUPAC name is butylsulfanyl(1-phenylethylsulfanyl)methanethione.

Molecular Properties

Compound Namebutylsulfanyl(1-phenylethylsulfanyl)methanethione
PubChem CID87857320
Molecular FormulaC13H18S3
Molecular Weight270.49 g/mol
Exact Mass270.06
IUPAC Namebutylsulfanyl(1-phenylethylsulfanyl)methanethione
SMILESCCCCSC(=S)SC(C)c1ccccc1
InChIInChI=1S/C13H18S3/c1-3-4-10-15-13(14)16-11(2)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyJXFAQHUCCFDABT-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.49
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[dimethylsilyloxy(dimethyl)silyl]propylsulfanyl-(1-phenylethylsulfanyl)methanethione
CID 161255063
butyl benzenecarbodithioate
CID 578502
[(1R)-1-phenylethyl] N,N-diethylcarbamodithioate
CID 150585261
butylsulfanyl-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-phenylmethyl]sulfanylmethanethione
CID 146036428
octyl 3,3-diphenylprop-2-enedithioate
CID 102189607
methyl 2-phenyl-2-(3-silylpropylsulfanylcarbothioylsulfanyl)acetate
CID 123193287
ethane;1-ethylsulfanylethylbenzene
CID 91185856
heptyl N-phenylcarbamodithioate
CID 86226187
nonyl N-phenylcarbamodithioate
CID 12948617
2-pentylsulfanyl-2-phenylethanol
CID 102415484
nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173454942
nonylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 87186209

Frequently Asked Questions

What is the IUPAC name of butylsulfanyl(1-phenylethylsulfanyl)methanethione?
The IUPAC name of butylsulfanyl(1-phenylethylsulfanyl)methanethione (CID 87857320) is butylsulfanyl(1-phenylethylsulfanyl)methanethione.
What is the SMILES notation for butylsulfanyl(1-phenylethylsulfanyl)methanethione?
The canonical SMILES for butylsulfanyl(1-phenylethylsulfanyl)methanethione is CCCCSC(=S)SC(C)c1ccccc1.
What is the InChIKey of butylsulfanyl(1-phenylethylsulfanyl)methanethione?
The InChIKey is JXFAQHUCCFDABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S3/c1-3-4-10-15-13(14)16-11(2)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of butylsulfanyl(1-phenylethylsulfanyl)methanethione?
butylsulfanyl(1-phenylethylsulfanyl)methanethione has a molecular weight of 270.49 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfanyl(1-phenylethylsulfanyl)methanethione is sourced from PubChem (CID 87857320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).