acetic acid;3-chloro-2-(4-chlorophenyl)sulfanylpropane-1,1-diol

C13H18Cl2O6S — CID 71399805

IUPACacetic acid;3-chloro-2-(4-chlorophenyl)sulfanylpropane-1,1-diol
SMILESCC(=O)O.CC(=O)O.OC(O)C(CCl)Sc1ccc(Cl)cc1
InChIInChI=1S/C9H10Cl2O2S.2C2H4O2/c10-5-8(9(12)13)14-7-3-1-6(11)2-4-7;2*1-2(3)4/h1-4,8-9,12-13H,5H2;2*1H3,(H,3,4)
InChIKeySHVMSXZDRWGSIH-UHFFFAOYSA-N
MW373.25 g/mol
LogP2.53
Rot. Bonds4

About acetic acid;3-chloro-2-(4-chlorophenyl)sulfanylpropane-1,1-diol

acetic acid;3-chloro-2-(4-chlorophenyl)sulfanylpropane-1,1-diol (PubChem CID 71399805) has the molecular formula C13H18Cl2O6S and a molecular weight of 373.25 g/mol. Its IUPAC name is acetic acid;3-chloro-2-(4-chlorophenyl)sulfanylpropane-1,1-diol.

Molecular Properties

Compound Nameacetic acid;3-chloro-2-(4-chlorophenyl)sulfanylpropane-1,1-diol
PubChem CID71399805
Molecular FormulaC13H18Cl2O6S
Molecular Weight373.25 g/mol
Exact Mass372.02
IUPAC Nameacetic acid;3-chloro-2-(4-chlorophenyl)sulfanylpropane-1,1-diol
SMILESCC(=O)O.CC(=O)O.OC(O)C(CCl)Sc1ccc(Cl)cc1
InChIInChI=1S/C9H10Cl2O2S.2C2H4O2/c10-5-8(9(12)13)14-7-3-1-6(11)2-4-7;2*1-2(3)4/h1-4,8-9,12-13H,5H2;2*1H3,(H,3,4)
InChIKeySHVMSXZDRWGSIH-UHFFFAOYSA-N
XLogP2.53
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)sulfanylpentanoic acid
CID 62213263
acetic acid;1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 71336866
3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid
CID 117034731
1-chloro-4-(1-chloropropylsulfanyl)benzene
CID 10036440
[2-chloro-1-(4-chlorophenyl)sulfanylethyl]-trimethylsilane
CID 12605864
2-(4-chlorophenyl)sulfanylbutanamide
CID 43916551
3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
(3R)-3-(4-chlorophenyl)sulfanylbutanoate
CID 7557534
(2R)-2-(4-chlorophenyl)sulfanylbutanamide
CID 38010728
(2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid
CID 100530642
2-(4-chlorophenyl)sulfanyl-1,2-diphenylethanone
CID 2797592
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-chloro-2-(4-chlorophenyl)sulfanylpropane-1,1-diol?
The IUPAC name of acetic acid;3-chloro-2-(4-chlorophenyl)sulfanylpropane-1,1-diol (CID 71399805) is acetic acid;3-chloro-2-(4-chlorophenyl)sulfanylpropane-1,1-diol.
What is the SMILES notation for acetic acid;3-chloro-2-(4-chlorophenyl)sulfanylpropane-1,1-diol?
The canonical SMILES for acetic acid;3-chloro-2-(4-chlorophenyl)sulfanylpropane-1,1-diol is CC(=O)O.CC(=O)O.OC(O)C(CCl)Sc1ccc(Cl)cc1.
What is the InChIKey of acetic acid;3-chloro-2-(4-chlorophenyl)sulfanylpropane-1,1-diol?
The InChIKey is SHVMSXZDRWGSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O2S.2C2H4O2/c10-5-8(9(12)13)14-7-3-1-6(11)2-4-7;2*1-2(3)4/h1-4,8-9,12-13H,5H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;3-chloro-2-(4-chlorophenyl)sulfanylpropane-1,1-diol?
acetic acid;3-chloro-2-(4-chlorophenyl)sulfanylpropane-1,1-diol has a molecular weight of 373.25 g/mol, XLogP of 2.53, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-chloro-2-(4-chlorophenyl)sulfanylpropane-1,1-diol is sourced from PubChem (CID 71399805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).