S-[(4-chlorophenyl)-hydroxymethyl] 4-methylbenzenecarbothioate

C15H13ClO2S — CID 143323138

IUPACS-[(4-chlorophenyl)-hydroxymethyl] 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)SC(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H13ClO2S/c1-10-2-4-11(5-3-10)14(17)19-15(18)12-6-8-13(16)9-7-12/h2-9,15,18H,1H3
InChIKeyBXDHSMKXSIXHDL-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.21
Rot. Bonds3

About S-[(4-chlorophenyl)-hydroxymethyl] 4-methylbenzenecarbothioate

S-[(4-chlorophenyl)-hydroxymethyl] 4-methylbenzenecarbothioate (PubChem CID 143323138) has the molecular formula C15H13ClO2S and a molecular weight of 292.79 g/mol. Its IUPAC name is S-[(4-chlorophenyl)-hydroxymethyl] 4-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[(4-chlorophenyl)-hydroxymethyl] 4-methylbenzenecarbothioate
PubChem CID143323138
Molecular FormulaC15H13ClO2S
Molecular Weight292.79 g/mol
Exact Mass292.03
IUPAC NameS-[(4-chlorophenyl)-hydroxymethyl] 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)SC(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H13ClO2S/c1-10-2-4-11(5-3-10)14(17)19-15(18)12-6-8-13(16)9-7-12/h2-9,15,18H,1H3
InChIKeyBXDHSMKXSIXHDL-UHFFFAOYSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[1-(4-methylphenyl)ethyl] benzenecarbothioate
CID 15908737
1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione
CID 66572947
N-(4-chlorobenzoyl)-4-methylbenzamide
CID 122212331
1-chloro-4-[1-chloro-3-(4-methylphenyl)but-1-enyl]benzene
CID 74928285
acetic acid;1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 71336866
4-chloro-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 841144
2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
CID 43413028
(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 5378306
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 625657
N-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide
CID 45142516
1-(4-chlorophenyl)ethanol;1-(4-chlorophenyl)ethanone
CID 159128933
2-(4-chlorophenyl)-1-(4-methylphenyl)ethanol
CID 60798981

Frequently Asked Questions

What is the IUPAC name of S-[(4-chlorophenyl)-hydroxymethyl] 4-methylbenzenecarbothioate?
The IUPAC name of S-[(4-chlorophenyl)-hydroxymethyl] 4-methylbenzenecarbothioate (CID 143323138) is S-[(4-chlorophenyl)-hydroxymethyl] 4-methylbenzenecarbothioate.
What is the SMILES notation for S-[(4-chlorophenyl)-hydroxymethyl] 4-methylbenzenecarbothioate?
The canonical SMILES for S-[(4-chlorophenyl)-hydroxymethyl] 4-methylbenzenecarbothioate is Cc1ccc(C(=O)SC(O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of S-[(4-chlorophenyl)-hydroxymethyl] 4-methylbenzenecarbothioate?
The InChIKey is BXDHSMKXSIXHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2S/c1-10-2-4-11(5-3-10)14(17)19-15(18)12-6-8-13(16)9-7-12/h2-9,15,18H,1H3.
What are the key properties of S-[(4-chlorophenyl)-hydroxymethyl] 4-methylbenzenecarbothioate?
S-[(4-chlorophenyl)-hydroxymethyl] 4-methylbenzenecarbothioate has a molecular weight of 292.79 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-chlorophenyl)-hydroxymethyl] 4-methylbenzenecarbothioate is sourced from PubChem (CID 143323138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).