S-(2-phenylpropan-2-yl) chloromethanethioate

C10H11ClOS — CID 13089654

IUPACS-(2-phenylpropan-2-yl) chloromethanethioate
SMILESCC(C)(SC(=O)Cl)c1ccccc1
InChIInChI=1S/C10H11ClOS/c1-10(2,13-9(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyGTMHDJSFXVVRCY-UHFFFAOYSA-N
MW214.72 g/mol
LogP4.01
Rot. Bonds2

About S-(2-phenylpropan-2-yl) chloromethanethioate

S-(2-phenylpropan-2-yl) chloromethanethioate (PubChem CID 13089654) has the molecular formula C10H11ClOS and a molecular weight of 214.72 g/mol. Its IUPAC name is S-(2-phenylpropan-2-yl) chloromethanethioate.

Molecular Properties

Compound NameS-(2-phenylpropan-2-yl) chloromethanethioate
PubChem CID13089654
Molecular FormulaC10H11ClOS
Molecular Weight214.72 g/mol
Exact Mass214.02
IUPAC NameS-(2-phenylpropan-2-yl) chloromethanethioate
SMILESCC(C)(SC(=O)Cl)c1ccccc1
InChIInChI=1S/C10H11ClOS/c1-10(2,13-9(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyGTMHDJSFXVVRCY-UHFFFAOYSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate
CID 59819125
(2R)-2-amino-2-phenylpropanoyl chloride
CID 141365713
[(1S)-1-hydroxy-1-phenylethyl]sulfanylformic acid
CID 163821470
2-(1,1-diphenylethyl)propanedioyl dichloride
CID 139978063
2,2-dibromo-2-phenylacetyl chloride
CID 56990356
2-carbonochloridoyl-2-phenylbutanoic acid
CID 82254336
sodium 2-methyl-2-phenylpropanoate
CID 141248267
ethane;2-hydroxy-2,2-diphenylacetic acid
CID 143307418
(2R)-2-hydroxy-2-phenylpropanoic acid
CID 736858
2-chloro-3-hydroxy-3,3-diphenylpropanoic acid
CID 87898633
tert-butylbenzene;chloromethane;ethane
CID 91149652
2-chloro-2-phenylbutanoyl chloride
CID 174602040

Frequently Asked Questions

What is the IUPAC name of S-(2-phenylpropan-2-yl) chloromethanethioate?
The IUPAC name of S-(2-phenylpropan-2-yl) chloromethanethioate (CID 13089654) is S-(2-phenylpropan-2-yl) chloromethanethioate.
What is the SMILES notation for S-(2-phenylpropan-2-yl) chloromethanethioate?
The canonical SMILES for S-(2-phenylpropan-2-yl) chloromethanethioate is CC(C)(SC(=O)Cl)c1ccccc1.
What is the InChIKey of S-(2-phenylpropan-2-yl) chloromethanethioate?
The InChIKey is GTMHDJSFXVVRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClOS/c1-10(2,13-9(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of S-(2-phenylpropan-2-yl) chloromethanethioate?
S-(2-phenylpropan-2-yl) chloromethanethioate has a molecular weight of 214.72 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-phenylpropan-2-yl) chloromethanethioate is sourced from PubChem (CID 13089654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).