6-[5-(3-hydroxypropyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]hexanoic acid

C12H22N2O3S2 — CID 155486356

IUPAC6-[5-(3-hydroxypropyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]hexanoic acid
SMILESO=C(O)CCCCCN1CSC(=S)N(CCCO)C1
InChIInChI=1S/C12H22N2O3S2/c15-8-4-7-14-9-13(10-19-12(14)18)6-3-1-2-5-11(16)17/h15H,1-10H2,(H,16,17)
InChIKeyMXDJVZFPDVASSV-UHFFFAOYSA-N
MW306.45 g/mol
LogP1.56
Rot. Bonds9

About 6-[5-(3-hydroxypropyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]hexanoic acid

6-[5-(3-hydroxypropyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]hexanoic acid (PubChem CID 155486356) has the molecular formula C12H22N2O3S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 6-[5-(3-hydroxypropyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[5-(3-hydroxypropyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]hexanoic acid
PubChem CID155486356
Molecular FormulaC12H22N2O3S2
Molecular Weight306.45 g/mol
Exact Mass306.11
IUPAC Name6-[5-(3-hydroxypropyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]hexanoic acid
SMILESO=C(O)CCCCCN1CSC(=S)N(CCCO)C1
InChIInChI=1S/C12H22N2O3S2/c15-8-4-7-14-9-13(10-19-12(14)18)6-3-1-2-5-11(16)17/h15H,1-10H2,(H,16,17)
InChIKeyMXDJVZFPDVASSV-UHFFFAOYSA-N
XLogP1.56
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hexyl-5-(2-hydroxyethyl)-1,3,5-thiadiazinane-2-thione
CID 24886196
2-(5-butyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetamide
CID 11770753
6-(aziridin-1-yl)hexanoic acid
CID 141385441
10-hydroxydecanoic acid
CID 138734563
38-hydroxyoctatriacontanoic acid
CID 18981443
31-hydroxyhentriacontanoic acid
CID 71339995
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712
hexane-1,6-diol;tetradecanedioic acid
CID 158984327
butanedioic acid;butane-1,4-diol;decanedioic acid
CID 175347429
12-hydroxydodecanoic acid;zinc
CID 88673734
CID 162333795
CID 162333795
ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol
CID 174881937

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-hydroxypropyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]hexanoic acid?
The IUPAC name of 6-[5-(3-hydroxypropyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]hexanoic acid (CID 155486356) is 6-[5-(3-hydroxypropyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]hexanoic acid.
What is the SMILES notation for 6-[5-(3-hydroxypropyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]hexanoic acid?
The canonical SMILES for 6-[5-(3-hydroxypropyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]hexanoic acid is O=C(O)CCCCCN1CSC(=S)N(CCCO)C1.
What is the InChIKey of 6-[5-(3-hydroxypropyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]hexanoic acid?
The InChIKey is MXDJVZFPDVASSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S2/c15-8-4-7-14-9-13(10-19-12(14)18)6-3-1-2-5-11(16)17/h15H,1-10H2,(H,16,17).
What are the key properties of 6-[5-(3-hydroxypropyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]hexanoic acid?
6-[5-(3-hydroxypropyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]hexanoic acid has a molecular weight of 306.45 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-hydroxypropyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]hexanoic acid is sourced from PubChem (CID 155486356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).