acetic acid;acetyl chloride;2-hydroxy-4-methylsulfanylbutanoic acid;bis(propan-2-ol);propan-2-yl acetate;bis(propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate);hydrate;hydrochloride

C38H81Cl3O18S3 — CID 167570909

IUPACacetic acid;acetyl chloride;2-hydroxy-4-methylsulfanylbutanoic acid;bis(propan-2-ol);propan-2-yl acetate;bis(propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate);hydrate;hydrochloride
SMILESCC(=O)Cl.CC(=O)Cl.CC(=O)O.CC(=O)OC(C)C.CC(C)O.CC(C)O.CSCCC(O)C(=O)O.CSCCC(O)C(=O)OC(C)C.CSCCC(O)C(=O)OC(C)C.Cl.O
InChIInChI=1S/2C8H16O3S.C5H10O3S.C5H10O2.2C3H8O.2C2H3ClO.C2H4O2.ClH.H2O/c2*1-6(2)11-8(10)7(9)4-5-12-3;1-9-3-2-4(6)5(7)8;1-4(2)7-5(3)6;2*1-3(2)4;3*1-2(3)4;;/h2*6-7,9H,4-5H2,1-3H3;4,6H,2-3H2,1H3,(H,7,8);4H,1-3H3;2*3-4H,1-2H3;2*1H3;1H3,(H,3,4);1H;1H2
InChIKeyYPLKDDYAFQDRJW-UHFFFAOYSA-N
MW1028.61 g/mol
LogP5.25
Rot. Bonds15

About acetic acid;acetyl chloride;2-hydroxy-4-methylsulfanylbutanoic acid;bis(propan-2-ol);propan-2-yl acetate;bis(propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate);hydrate;hydrochloride

acetic acid;acetyl chloride;2-hydroxy-4-methylsulfanylbutanoic acid;bis(propan-2-ol);propan-2-yl acetate;bis(propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate);hydrate;hydrochloride (PubChem CID 167570909) has the molecular formula C38H81Cl3O18S3 and a molecular weight of 1028.61 g/mol. Its IUPAC name is acetic acid;acetyl chloride;2-hydroxy-4-methylsulfanylbutanoic acid;bis(propan-2-ol);propan-2-yl acetate;bis(propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate);hydrate;hydrochloride.

Molecular Properties

Compound Nameacetic acid;acetyl chloride;2-hydroxy-4-methylsulfanylbutanoic acid;bis(propan-2-ol);propan-2-yl acetate;bis(propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate);hydrate;hydrochloride
PubChem CID167570909
Molecular FormulaC38H81Cl3O18S3
Molecular Weight1028.61 g/mol
Exact Mass1026.37
IUPAC Nameacetic acid;acetyl chloride;2-hydroxy-4-methylsulfanylbutanoic acid;bis(propan-2-ol);propan-2-yl acetate;bis(propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate);hydrate;hydrochloride
SMILESCC(=O)Cl.CC(=O)Cl.CC(=O)O.CC(=O)OC(C)C.CC(C)O.CC(C)O.CSCCC(O)C(=O)O.CSCCC(O)C(=O)OC(C)C.CSCCC(O)C(=O)OC(C)C.Cl.O
InChIInChI=1S/2C8H16O3S.C5H10O3S.C5H10O2.2C3H8O.2C2H3ClO.C2H4O2.ClH.H2O/c2*1-6(2)11-8(10)7(9)4-5-12-3;1-9-3-2-4(6)5(7)8;1-4(2)7-5(3)6;2*1-3(2)4;3*1-2(3)4;;/h2*6-7,9H,4-5H2,1-3H3;4,6H,2-3H2,1H3,(H,7,8);4H,1-3H3;2*3-4H,1-2H3;2*1H3;1H3,(H,3,4);1H;1H2
InChIKeyYPLKDDYAFQDRJW-UHFFFAOYSA-N
XLogP5.25
TPSA320.29 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001028.61
LogP ≤ 55.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;acetyl chloride;2-hydroxy-4-methylsulfanylbutanoic acid;bis(propan-2-ol);propan-2-yl acetate;bis(propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate);hydrate;hydrochloride?
The IUPAC name of acetic acid;acetyl chloride;2-hydroxy-4-methylsulfanylbutanoic acid;bis(propan-2-ol);propan-2-yl acetate;bis(propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate);hydrate;hydrochloride (CID 167570909) is acetic acid;acetyl chloride;2-hydroxy-4-methylsulfanylbutanoic acid;bis(propan-2-ol);propan-2-yl acetate;bis(propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate);hydrate;hydrochloride.
What is the SMILES notation for acetic acid;acetyl chloride;2-hydroxy-4-methylsulfanylbutanoic acid;bis(propan-2-ol);propan-2-yl acetate;bis(propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate);hydrate;hydrochloride?
The canonical SMILES for acetic acid;acetyl chloride;2-hydroxy-4-methylsulfanylbutanoic acid;bis(propan-2-ol);propan-2-yl acetate;bis(propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate);hydrate;hydrochloride is CC(=O)Cl.CC(=O)Cl.CC(=O)O.CC(=O)OC(C)C.CC(C)O.CC(C)O.CSCCC(O)C(=O)O.CSCCC(O)C(=O)OC(C)C.CSCCC(O)C(=O)OC(C)C.Cl.O.
What is the InChIKey of acetic acid;acetyl chloride;2-hydroxy-4-methylsulfanylbutanoic acid;bis(propan-2-ol);propan-2-yl acetate;bis(propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate);hydrate;hydrochloride?
The InChIKey is YPLKDDYAFQDRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H16O3S.C5H10O3S.C5H10O2.2C3H8O.2C2H3ClO.C2H4O2.ClH.H2O/c2*1-6(2)11-8(10)7(9)4-5-12-3;1-9-3-2-4(6)5(7)8;1-4(2)7-5(3)6;2*1-3(2)4;3*1-2(3)4;;/h2*6-7,9H,4-5H2,1-3H3;4,6H,2-3H2,1H3,(H,7,8);4H,1-3H3;2*3-4H,1-2H3;2*1H3;1H3,(H,3,4);1H;1H2.
What are the key properties of acetic acid;acetyl chloride;2-hydroxy-4-methylsulfanylbutanoic acid;bis(propan-2-ol);propan-2-yl acetate;bis(propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate);hydrate;hydrochloride?
acetic acid;acetyl chloride;2-hydroxy-4-methylsulfanylbutanoic acid;bis(propan-2-ol);propan-2-yl acetate;bis(propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate);hydrate;hydrochloride has a molecular weight of 1028.61 g/mol, XLogP of 5.25, 15 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;acetyl chloride;2-hydroxy-4-methylsulfanylbutanoic acid;bis(propan-2-ol);propan-2-yl acetate;bis(propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate);hydrate;hydrochloride is sourced from PubChem (CID 167570909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).