5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one

C16H32N4OS2 — CID 76901582

IUPAC5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one
SMILESO=C(CCCC[C@H]1CCSS1)N1CCNCCNCCNCC1
InChIInChI=1S/C16H32N4OS2/c21-16(4-2-1-3-15-5-14-22-23-15)20-12-10-18-8-6-17-7-9-19-11-13-20/h15,17-19H,1-14H2/t15-/m0/s1
InChIKeyNVDFVSRNBLUWLV-HNNXBMFYSA-N
MW360.59 g/mol
LogP1.31
Rot. Bonds5

About 5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one

5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one (PubChem CID 76901582) has the molecular formula C16H32N4OS2 and a molecular weight of 360.59 g/mol. Its IUPAC name is 5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one
PubChem CID76901582
Molecular FormulaC16H32N4OS2
Molecular Weight360.59 g/mol
Exact Mass360.20
IUPAC Name5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one
SMILESO=C(CCCC[C@H]1CCSS1)N1CCNCCNCCNCC1
InChIInChI=1S/C16H32N4OS2/c21-16(4-2-1-3-15-5-14-22-23-15)20-12-10-18-8-6-17-7-9-19-11-13-20/h15,17-19H,1-14H2/t15-/m0/s1
InChIKeyNVDFVSRNBLUWLV-HNNXBMFYSA-N
XLogP1.31
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.59
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one
CID 157423198
5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 18358037
5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one
CID 147852095
5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one
CID 78870078
1-(4-benzylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one
CID 96558420
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one
CID 96558211
1,10-di(piperazin-1-yl)decane-1,10-dione
CID 19981244
5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
5-(dithiolan-3-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 24640317
sodium 5-[(3S)-dithiolan-3-yl]pentanoate
CID 23693625
potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
CID 96556681

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one?
The IUPAC name of 5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one (CID 76901582) is 5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one.
What is the SMILES notation for 5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one?
The canonical SMILES for 5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one is O=C(CCCC[C@H]1CCSS1)N1CCNCCNCCNCC1.
What is the InChIKey of 5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one?
The InChIKey is NVDFVSRNBLUWLV-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H32N4OS2/c21-16(4-2-1-3-15-5-14-22-23-15)20-12-10-18-8-6-17-7-9-19-11-13-20/h15,17-19H,1-14H2/t15-/m0/s1.
What are the key properties of 5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one?
5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one has a molecular weight of 360.59 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one is sourced from PubChem (CID 76901582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).