12-morpholin-4-yl-3-octyl-12-sulfanylidenedodecan-2-one

C24H45NO2S — CID 88795607

IUPAC12-morpholin-4-yl-3-octyl-12-sulfanylidenedodecan-2-one
SMILESCCCCCCCCC(CCCCCCCCC(=S)N1CCOCC1)C(C)=O
InChIInChI=1S/C24H45NO2S/c1-3-4-5-6-9-12-15-23(22(2)26)16-13-10-7-8-11-14-17-24(28)25-18-20-27-21-19-25/h23H,3-21H2,1-2H3
InChIKeyLMBCPBWWEJJCBL-UHFFFAOYSA-N
MW411.70 g/mol
LogP6.72
Rot. Bonds17

About 12-morpholin-4-yl-3-octyl-12-sulfanylidenedodecan-2-one

12-morpholin-4-yl-3-octyl-12-sulfanylidenedodecan-2-one (PubChem CID 88795607) has the molecular formula C24H45NO2S and a molecular weight of 411.70 g/mol. Its IUPAC name is 12-morpholin-4-yl-3-octyl-12-sulfanylidenedodecan-2-one.

Molecular Properties

Compound Name12-morpholin-4-yl-3-octyl-12-sulfanylidenedodecan-2-one
PubChem CID88795607
Molecular FormulaC24H45NO2S
Molecular Weight411.70 g/mol
Exact Mass411.32
IUPAC Name12-morpholin-4-yl-3-octyl-12-sulfanylidenedodecan-2-one
SMILESCCCCCCCCC(CCCCCCCCC(=S)N1CCOCC1)C(C)=O
InChIInChI=1S/C24H45NO2S/c1-3-4-5-6-9-12-15-23(22(2)26)16-13-10-7-8-11-14-17-24(28)25-18-20-27-21-19-25/h23H,3-21H2,1-2H3
InChIKeyLMBCPBWWEJJCBL-UHFFFAOYSA-N
XLogP6.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.70
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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N-[(2R)-octan-2-yl]morpholine-4-carboxamide
CID 7815302
1-morpholin-4-ylheptan-1-one;hydrochloride
CID 175124060
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CID 23455085
2-chloro-1-morpholin-4-ylnonan-1-one
CID 55048109
ethane;1-morpholin-4-ylhexan-1-one
CID 143214280
1-piperidin-1-yloctane-1-thione
CID 45118754
1-morpholin-4-yl-2-propylhexan-1-one
CID 146231854
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Frequently Asked Questions

What is the IUPAC name of 12-morpholin-4-yl-3-octyl-12-sulfanylidenedodecan-2-one?
The IUPAC name of 12-morpholin-4-yl-3-octyl-12-sulfanylidenedodecan-2-one (CID 88795607) is 12-morpholin-4-yl-3-octyl-12-sulfanylidenedodecan-2-one.
What is the SMILES notation for 12-morpholin-4-yl-3-octyl-12-sulfanylidenedodecan-2-one?
The canonical SMILES for 12-morpholin-4-yl-3-octyl-12-sulfanylidenedodecan-2-one is CCCCCCCCC(CCCCCCCCC(=S)N1CCOCC1)C(C)=O.
What is the InChIKey of 12-morpholin-4-yl-3-octyl-12-sulfanylidenedodecan-2-one?
The InChIKey is LMBCPBWWEJJCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO2S/c1-3-4-5-6-9-12-15-23(22(2)26)16-13-10-7-8-11-14-17-24(28)25-18-20-27-21-19-25/h23H,3-21H2,1-2H3.
What are the key properties of 12-morpholin-4-yl-3-octyl-12-sulfanylidenedodecan-2-one?
12-morpholin-4-yl-3-octyl-12-sulfanylidenedodecan-2-one has a molecular weight of 411.70 g/mol, XLogP of 6.72, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-morpholin-4-yl-3-octyl-12-sulfanylidenedodecan-2-one is sourced from PubChem (CID 88795607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).