4-chloro-3,3-diphenoxybutane-2-thione

C16H15ClO2S — CID 123822410

IUPAC4-chloro-3,3-diphenoxybutane-2-thione
SMILESCC(=S)C(CCl)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C16H15ClO2S/c1-13(20)16(12-17,18-14-8-4-2-5-9-14)19-15-10-6-3-7-11-15/h2-11H,12H2,1H3
InChIKeyFOGNTLMFXSSDDZ-UHFFFAOYSA-N
MW306.81 g/mol
LogP4.47
Rot. Bonds6

About 4-chloro-3,3-diphenoxybutane-2-thione

4-chloro-3,3-diphenoxybutane-2-thione (PubChem CID 123822410) has the molecular formula C16H15ClO2S and a molecular weight of 306.81 g/mol. Its IUPAC name is 4-chloro-3,3-diphenoxybutane-2-thione.

Molecular Properties

Compound Name4-chloro-3,3-diphenoxybutane-2-thione
PubChem CID123822410
Molecular FormulaC16H15ClO2S
Molecular Weight306.81 g/mol
Exact Mass306.05
IUPAC Name4-chloro-3,3-diphenoxybutane-2-thione
SMILESCC(=S)C(CCl)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C16H15ClO2S/c1-13(20)16(12-17,18-14-8-4-2-5-9-14)19-15-10-6-3-7-11-15/h2-11H,12H2,1H3
InChIKeyFOGNTLMFXSSDDZ-UHFFFAOYSA-N
XLogP4.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 3-chloro-2,2-diphenoxypropanoate
CID 67934204
2,2-diphenoxybutanoic acid
CID 159827255
1-chloro-1-phenoxyethanol
CID 66681023
3-chloro-2-methyl-2-phenoxy-N-phenylpropanamide
CID 70262105
(2-methylpropan-2-yl)oxybenzene;propane
CID 169265117
3-methyl-3-phenoxybutan-1-ol
CID 59317089
sodium 2-methoxy-2-phenoxybutanoate
CID 172831706
triiodomethoxybenzene
CID 70252618
3-chloro-2-phenoxybutan-2-ol
CID 154389199
3,3,3-tribromo-1-chloro-1-phenoxypropan-1-ol
CID 141301187
2-iodopropan-2-yloxybenzene
CID 147876431
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 159885563

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,3-diphenoxybutane-2-thione?
The IUPAC name of 4-chloro-3,3-diphenoxybutane-2-thione (CID 123822410) is 4-chloro-3,3-diphenoxybutane-2-thione.
What is the SMILES notation for 4-chloro-3,3-diphenoxybutane-2-thione?
The canonical SMILES for 4-chloro-3,3-diphenoxybutane-2-thione is CC(=S)C(CCl)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 4-chloro-3,3-diphenoxybutane-2-thione?
The InChIKey is FOGNTLMFXSSDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2S/c1-13(20)16(12-17,18-14-8-4-2-5-9-14)19-15-10-6-3-7-11-15/h2-11H,12H2,1H3.
What are the key properties of 4-chloro-3,3-diphenoxybutane-2-thione?
4-chloro-3,3-diphenoxybutane-2-thione has a molecular weight of 306.81 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,3-diphenoxybutane-2-thione is sourced from PubChem (CID 123822410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).