ethane;1-imino-1-(4-sulfanylphenyl)propan-2-one;3-methoxypropan-1-ol;dihydrate

C15H29NO5S — CID 143392454

IUPACethane;1-imino-1-(4-sulfanylphenyl)propan-2-one;3-methoxypropan-1-ol;dihydrate
SMILESCC.COCCCO.O.O.[H]/N=C(\C(C)=O)c1ccc(S)cc1
InChIInChI=1S/C9H9NOS.C4H10O2.C2H6.2H2O/c1-6(11)9(10)7-2-4-8(12)5-3-7;1-6-4-2-3-5;1-2;;/h2-5,10,12H,1H3;5H,2-4H2,1H3;1-2H3;2*1H2/b10-9+;;;;
InChIKeyUTHDCBBWOKBSJR-GWIKJDHCSA-N
MW335.47 g/mol
LogP1.32
Rot. Bonds5

About ethane;1-imino-1-(4-sulfanylphenyl)propan-2-one;3-methoxypropan-1-ol;dihydrate

ethane;1-imino-1-(4-sulfanylphenyl)propan-2-one;3-methoxypropan-1-ol;dihydrate (PubChem CID 143392454) has the molecular formula C15H29NO5S and a molecular weight of 335.47 g/mol. Its IUPAC name is ethane;1-imino-1-(4-sulfanylphenyl)propan-2-one;3-methoxypropan-1-ol;dihydrate.

Molecular Properties

Compound Nameethane;1-imino-1-(4-sulfanylphenyl)propan-2-one;3-methoxypropan-1-ol;dihydrate
PubChem CID143392454
Molecular FormulaC15H29NO5S
Molecular Weight335.47 g/mol
Exact Mass335.18
IUPAC Nameethane;1-imino-1-(4-sulfanylphenyl)propan-2-one;3-methoxypropan-1-ol;dihydrate
SMILESCC.COCCCO.O.O.[H]/N=C(\C(C)=O)c1ccc(S)cc1
InChIInChI=1S/C9H9NOS.C4H10O2.C2H6.2H2O/c1-6(11)9(10)7-2-4-8(12)5-3-7;1-6-4-2-3-5;1-2;;/h2-5,10,12H,1H3;5H,2-4H2,1H3;1-2H3;2*1H2/b10-9+;;;;
InChIKeyUTHDCBBWOKBSJR-GWIKJDHCSA-N
XLogP1.32
TPSA133.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methoxypropyl 4-sulfanylbenzoate
CID 107018239
2-imino-2-(4-sulfanylphenyl)acetamide;methanamine
CID 143392409
acetic acid;3-methoxypropan-1-ol
CID 71363248
N-(2-methoxyethyl)-N-(3-methoxypropyl)-4-sulfanylbenzamide
CID 107026123
3-(4-sulfanylphenyl)but-3-en-2-one
CID 143392805
3-methoxypropyl 2-(4-sulfanylphenyl)acetate
CID 107018241
2-[4-[dihydroxy(3-methoxypropyl)-λ4-sulfanyl]phenyl]-2-imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide
CID 143392593
1-[3,5-bis(3-hydroxypropoxy)phenyl]ethanone
CID 118893996
4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 158601730
N-(2-hydroxy-3-methoxypropyl)-4-sulfanylbenzamide
CID 107030584
methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 160656941
acetic acid;1-(4-sulfanylphenyl)ethanone
CID 21280613

Frequently Asked Questions

What is the IUPAC name of ethane;1-imino-1-(4-sulfanylphenyl)propan-2-one;3-methoxypropan-1-ol;dihydrate?
The IUPAC name of ethane;1-imino-1-(4-sulfanylphenyl)propan-2-one;3-methoxypropan-1-ol;dihydrate (CID 143392454) is ethane;1-imino-1-(4-sulfanylphenyl)propan-2-one;3-methoxypropan-1-ol;dihydrate.
What is the SMILES notation for ethane;1-imino-1-(4-sulfanylphenyl)propan-2-one;3-methoxypropan-1-ol;dihydrate?
The canonical SMILES for ethane;1-imino-1-(4-sulfanylphenyl)propan-2-one;3-methoxypropan-1-ol;dihydrate is CC.COCCCO.O.O.[H]/N=C(\C(C)=O)c1ccc(S)cc1.
What is the InChIKey of ethane;1-imino-1-(4-sulfanylphenyl)propan-2-one;3-methoxypropan-1-ol;dihydrate?
The InChIKey is UTHDCBBWOKBSJR-GWIKJDHCSA-N. The full InChI is InChI=1S/C9H9NOS.C4H10O2.C2H6.2H2O/c1-6(11)9(10)7-2-4-8(12)5-3-7;1-6-4-2-3-5;1-2;;/h2-5,10,12H,1H3;5H,2-4H2,1H3;1-2H3;2*1H2/b10-9+;;;;.
What are the key properties of ethane;1-imino-1-(4-sulfanylphenyl)propan-2-one;3-methoxypropan-1-ol;dihydrate?
ethane;1-imino-1-(4-sulfanylphenyl)propan-2-one;3-methoxypropan-1-ol;dihydrate has a molecular weight of 335.47 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-imino-1-(4-sulfanylphenyl)propan-2-one;3-methoxypropan-1-ol;dihydrate is sourced from PubChem (CID 143392454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).