3-phenylbutoxymethanedithioic acid

C11H14OS2 — CID 87458126

IUPAC3-phenylbutoxymethanedithioic acid
SMILESCC(CCOC(=S)S)c1ccccc1
InChIInChI=1S/C11H14OS2/c1-9(7-8-12-11(13)14)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)
InChIKeyQDPLSCBZCUGHOC-UHFFFAOYSA-N
MW226.37 g/mol
LogP3.41
Rot. Bonds4

About 3-phenylbutoxymethanedithioic acid

3-phenylbutoxymethanedithioic acid (PubChem CID 87458126) has the molecular formula C11H14OS2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 3-phenylbutoxymethanedithioic acid.

Molecular Properties

Compound Name3-phenylbutoxymethanedithioic acid
PubChem CID87458126
Molecular FormulaC11H14OS2
Molecular Weight226.37 g/mol
Exact Mass226.05
IUPAC Name3-phenylbutoxymethanedithioic acid
SMILESCC(CCOC(=S)S)c1ccccc1
InChIInChI=1S/C11H14OS2/c1-9(7-8-12-11(13)14)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)
InChIKeyQDPLSCBZCUGHOC-UHFFFAOYSA-N
XLogP3.41
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-phenylbutyl] acetate
CID 12598598
[(2R)-4-ethoxybutan-2-yl]benzene
CID 67208388
3-phenylbutyl pentanoate
CID 101292557
3-phenylbutyl N-(2-acetamidoethyl)carbamate
CID 6734518
pentan-2-ylbenzene
CID 17627
4-chlorobutan-2-ylbenzene
CID 570466
1-methoxypropan-2-ylbenzene;uranium
CID 145056385
2,14-diphenylpentadecan-8-ol
CID 71175182
2-methyl-5-phenylhexan-2-ol
CID 12716609
3-phenylbutyl N-[2-(2-chlorophenyl)ethyl]carbamate
CID 6734048
O-[2-(4-chlorophenyl)propyl] benzenecarbothioate
CID 87433599
ethane;(2R)-2-phenylpropan-1-ol
CID 160644449

Frequently Asked Questions

What is the IUPAC name of 3-phenylbutoxymethanedithioic acid?
The IUPAC name of 3-phenylbutoxymethanedithioic acid (CID 87458126) is 3-phenylbutoxymethanedithioic acid.
What is the SMILES notation for 3-phenylbutoxymethanedithioic acid?
The canonical SMILES for 3-phenylbutoxymethanedithioic acid is CC(CCOC(=S)S)c1ccccc1.
What is the InChIKey of 3-phenylbutoxymethanedithioic acid?
The InChIKey is QDPLSCBZCUGHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS2/c1-9(7-8-12-11(13)14)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14).
What are the key properties of 3-phenylbutoxymethanedithioic acid?
3-phenylbutoxymethanedithioic acid has a molecular weight of 226.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbutoxymethanedithioic acid is sourced from PubChem (CID 87458126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).