sodium;chloroform;methane;2-methyl-2-(morpholine-4-carbothioylsulfanyl)propanoic acid;morpholine-4-carbodithioate;propan-2-one;hydrochloride

C22H47Cl4N2NaO5S4 — CID 160985012

IUPACsodium;chloroform;methane;2-methyl-2-(morpholine-4-carbothioylsulfanyl)propanoic acid;morpholine-4-carbodithioate;propan-2-one;hydrochloride
SMILESC.C.C.C.CC(C)(SC(=S)N1CCOCC1)C(=O)O.CC(C)=O.Cl.ClC(Cl)Cl.S=C([S-])N1CCOCC1.[Na+]
InChIInChI=1S/C9H15NO3S2.C5H9NOS2.C3H6O.CHCl3.4CH4.ClH.Na/c1-9(2,7(11)12)15-8(14)10-3-5-13-6-4-10;8-5(9)6-1-3-7-4-2-6;1-3(2)4;2-1(3)4;;;;;;/h3-6H2,1-2H3,(H,11,12);1-4H2,(H,8,9);1-2H3;1H;4*1H4;1H;/q;;;;;;;;;+1/p-1
InChIKeySMLDCQPBECXCNL-UHFFFAOYSA-M
MW712.70 g/mol
LogP3.90
Rot. Bonds2

About sodium;chloroform;methane;2-methyl-2-(morpholine-4-carbothioylsulfanyl)propanoic acid;morpholine-4-carbodithioate;propan-2-one;hydrochloride

sodium;chloroform;methane;2-methyl-2-(morpholine-4-carbothioylsulfanyl)propanoic acid;morpholine-4-carbodithioate;propan-2-one;hydrochloride (PubChem CID 160985012) has the molecular formula C22H47Cl4N2NaO5S4 and a molecular weight of 712.70 g/mol. Its IUPAC name is sodium;chloroform;methane;2-methyl-2-(morpholine-4-carbothioylsulfanyl)propanoic acid;morpholine-4-carbodithioate;propan-2-one;hydrochloride.

Molecular Properties

Compound Namesodium;chloroform;methane;2-methyl-2-(morpholine-4-carbothioylsulfanyl)propanoic acid;morpholine-4-carbodithioate;propan-2-one;hydrochloride
PubChem CID160985012
Molecular FormulaC22H47Cl4N2NaO5S4
Molecular Weight712.70 g/mol
Exact Mass710.10
IUPAC Namesodium;chloroform;methane;2-methyl-2-(morpholine-4-carbothioylsulfanyl)propanoic acid;morpholine-4-carbodithioate;propan-2-one;hydrochloride
SMILESC.C.C.C.CC(C)(SC(=S)N1CCOCC1)C(=O)O.CC(C)=O.Cl.ClC(Cl)Cl.S=C([S-])N1CCOCC1.[Na+]
InChIInChI=1S/C9H15NO3S2.C5H9NOS2.C3H6O.CHCl3.4CH4.ClH.Na/c1-9(2,7(11)12)15-8(14)10-3-5-13-6-4-10;8-5(9)6-1-3-7-4-2-6;1-3(2)4;2-1(3)4;;;;;;/h3-6H2,1-2H3,(H,11,12);1-4H2,(H,8,9);1-2H3;1H;4*1H4;1H;/q;;;;;;;;;+1/p-1
InChIKeySMLDCQPBECXCNL-UHFFFAOYSA-M
XLogP3.90
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.70
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

sodium 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate
CID 58922103
1,4,7-trioxa-10-azacyclododecane-10-carbodithioate
CID 58922118
2-[4-(2-carboxybutan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid
CID 58846476
methyl morpholine-4-carbodithioate
CID 5043631
ethane;1-morpholin-4-ylethanethione
CID 142226083
(2S)-2-(morpholine-4-carbothioylsulfanyl)propanoate
CID 6937490
3,3-dimethyl-1-morpholin-4-yl-1-sulfanylidenebutan-2-one
CID 130450263
(E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid
CID 66776820
(2S)-2-chloro-1-morpholin-4-ylpropan-1-one
CID 2434799
1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
CID 20707611
1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethanone
CID 10335257
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153

Frequently Asked Questions

What is the IUPAC name of sodium;chloroform;methane;2-methyl-2-(morpholine-4-carbothioylsulfanyl)propanoic acid;morpholine-4-carbodithioate;propan-2-one;hydrochloride?
The IUPAC name of sodium;chloroform;methane;2-methyl-2-(morpholine-4-carbothioylsulfanyl)propanoic acid;morpholine-4-carbodithioate;propan-2-one;hydrochloride (CID 160985012) is sodium;chloroform;methane;2-methyl-2-(morpholine-4-carbothioylsulfanyl)propanoic acid;morpholine-4-carbodithioate;propan-2-one;hydrochloride.
What is the SMILES notation for sodium;chloroform;methane;2-methyl-2-(morpholine-4-carbothioylsulfanyl)propanoic acid;morpholine-4-carbodithioate;propan-2-one;hydrochloride?
The canonical SMILES for sodium;chloroform;methane;2-methyl-2-(morpholine-4-carbothioylsulfanyl)propanoic acid;morpholine-4-carbodithioate;propan-2-one;hydrochloride is C.C.C.C.CC(C)(SC(=S)N1CCOCC1)C(=O)O.CC(C)=O.Cl.ClC(Cl)Cl.S=C([S-])N1CCOCC1.[Na+].
What is the InChIKey of sodium;chloroform;methane;2-methyl-2-(morpholine-4-carbothioylsulfanyl)propanoic acid;morpholine-4-carbodithioate;propan-2-one;hydrochloride?
The InChIKey is SMLDCQPBECXCNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15NO3S2.C5H9NOS2.C3H6O.CHCl3.4CH4.ClH.Na/c1-9(2,7(11)12)15-8(14)10-3-5-13-6-4-10;8-5(9)6-1-3-7-4-2-6;1-3(2)4;2-1(3)4;;;;;;/h3-6H2,1-2H3,(H,11,12);1-4H2,(H,8,9);1-2H3;1H;4*1H4;1H;/q;;;;;;;;;+1/p-1.
What are the key properties of sodium;chloroform;methane;2-methyl-2-(morpholine-4-carbothioylsulfanyl)propanoic acid;morpholine-4-carbodithioate;propan-2-one;hydrochloride?
sodium;chloroform;methane;2-methyl-2-(morpholine-4-carbothioylsulfanyl)propanoic acid;morpholine-4-carbodithioate;propan-2-one;hydrochloride has a molecular weight of 712.70 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;chloroform;methane;2-methyl-2-(morpholine-4-carbothioylsulfanyl)propanoic acid;morpholine-4-carbodithioate;propan-2-one;hydrochloride is sourced from PubChem (CID 160985012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).