O-butyl [1-(oxiran-2-ylmethoxy)-3-phenylpropan-2-yl]sulfanylmethanethioate

C17H24O3S2 — CID 15311506

IUPACO-butyl [1-(oxiran-2-ylmethoxy)-3-phenylpropan-2-yl]sulfanylmethanethioate
SMILESCCCCOC(=S)SC(COCC1CO1)Cc1ccccc1
InChIInChI=1S/C17H24O3S2/c1-2-3-9-19-17(21)22-16(13-18-11-15-12-20-15)10-14-7-5-4-6-8-14/h4-8,15-16H,2-3,9-13H2,1H3
InChIKeyJBESXCXCXVXIKF-UHFFFAOYSA-N
MW340.51 g/mol
LogP3.85
Rot. Bonds10

About O-butyl [1-(oxiran-2-ylmethoxy)-3-phenylpropan-2-yl]sulfanylmethanethioate

O-butyl [1-(oxiran-2-ylmethoxy)-3-phenylpropan-2-yl]sulfanylmethanethioate (PubChem CID 15311506) has the molecular formula C17H24O3S2 and a molecular weight of 340.51 g/mol. Its IUPAC name is O-butyl [1-(oxiran-2-ylmethoxy)-3-phenylpropan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-butyl [1-(oxiran-2-ylmethoxy)-3-phenylpropan-2-yl]sulfanylmethanethioate
PubChem CID15311506
Molecular FormulaC17H24O3S2
Molecular Weight340.51 g/mol
Exact Mass340.12
IUPAC NameO-butyl [1-(oxiran-2-ylmethoxy)-3-phenylpropan-2-yl]sulfanylmethanethioate
SMILESCCCCOC(=S)SC(COCC1CO1)Cc1ccccc1
InChIInChI=1S/C17H24O3S2/c1-2-3-9-19-17(21)22-16(13-18-11-15-12-20-15)10-14-7-5-4-6-8-14/h4-8,15-16H,2-3,9-13H2,1H3
InChIKeyJBESXCXCXVXIKF-UHFFFAOYSA-N
XLogP3.85
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-butyl [1-(oxiran-2-ylmethoxy)-3-phenylpropan-2-yl]sulfanylmethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(oxiran-2-ylmethoxy)-3-phenylmethoxypropan-2-ol
CID 162405278
O-butyl benzylsulfanylmethanethioate
CID 22192
2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol
CID 88787409
dibutoxy-[3-(oxiran-2-ylmethoxy)propyl]-phenylsilane
CID 139765356
CID 166063430
CID 166063430
ethane-1,2-diol;2-nonylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 88792258
(2R)-2-(phenylmethoxymethoxymethyl)oxirane
CID 129387534
oxirane;2-(oxiran-2-ylmethoxymethyl)oxirane;phenol
CID 87608532
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102144353
(2R)-2-[[(2R)-1-phenylmethoxypropan-2-yl]oxymethyl]oxirane
CID 90410381
butyl 3-phenyl-2-sulfanylpropanoate
CID 107018160

Frequently Asked Questions

What is the IUPAC name of O-butyl [1-(oxiran-2-ylmethoxy)-3-phenylpropan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-butyl [1-(oxiran-2-ylmethoxy)-3-phenylpropan-2-yl]sulfanylmethanethioate (CID 15311506) is O-butyl [1-(oxiran-2-ylmethoxy)-3-phenylpropan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-butyl [1-(oxiran-2-ylmethoxy)-3-phenylpropan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-butyl [1-(oxiran-2-ylmethoxy)-3-phenylpropan-2-yl]sulfanylmethanethioate is CCCCOC(=S)SC(COCC1CO1)Cc1ccccc1.
What is the InChIKey of O-butyl [1-(oxiran-2-ylmethoxy)-3-phenylpropan-2-yl]sulfanylmethanethioate?
The InChIKey is JBESXCXCXVXIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S2/c1-2-3-9-19-17(21)22-16(13-18-11-15-12-20-15)10-14-7-5-4-6-8-14/h4-8,15-16H,2-3,9-13H2,1H3.
What are the key properties of O-butyl [1-(oxiran-2-ylmethoxy)-3-phenylpropan-2-yl]sulfanylmethanethioate?
O-butyl [1-(oxiran-2-ylmethoxy)-3-phenylpropan-2-yl]sulfanylmethanethioate has a molecular weight of 340.51 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl [1-(oxiran-2-ylmethoxy)-3-phenylpropan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 15311506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).