1-[(2R,6R)-2,6-dimethylazepan-1-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one

C16H29NOS2 — CID 99811073

IUPAC1-[(2R,6R)-2,6-dimethylazepan-1-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one
SMILESC[C@@H]1CCC[C@@H](C)N(C(=O)CCCC[C@@H]2CCSS2)C1
InChIInChI=1S/C16H29NOS2/c1-13-6-5-7-14(2)17(12-13)16(18)9-4-3-8-15-10-11-19-20-15/h13-15H,3-12H2,1-2H3/t13-,14-,15-/m1/s1
InChIKeyDMVOZYQMPNJXCS-RBSFLKMASA-N
MW315.55 g/mol
LogP4.74
Rot. Bonds5

About 1-[(2R,6R)-2,6-dimethylazepan-1-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one

1-[(2R,6R)-2,6-dimethylazepan-1-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one (PubChem CID 99811073) has the molecular formula C16H29NOS2 and a molecular weight of 315.55 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylazepan-1-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(2R,6R)-2,6-dimethylazepan-1-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one
PubChem CID99811073
Molecular FormulaC16H29NOS2
Molecular Weight315.55 g/mol
Exact Mass315.17
IUPAC Name1-[(2R,6R)-2,6-dimethylazepan-1-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one
SMILESC[C@@H]1CCC[C@@H](C)N(C(=O)CCCC[C@@H]2CCSS2)C1
InChIInChI=1S/C16H29NOS2/c1-13-6-5-7-14(2)17(12-13)16(18)9-4-3-8-15-10-11-19-20-15/h13-15H,3-12H2,1-2H3/t13-,14-,15-/m1/s1
InChIKeyDMVOZYQMPNJXCS-RBSFLKMASA-N
XLogP4.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.55
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-pyrrolidin-1-ylpentan-1-one
CID 18358037
1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one
CID 95164397
5-(dithiolan-3-yl)-1-[2-(2-hydroxyacetyl)pyrrolidin-1-yl]pentan-1-one
CID 58475216
6-(dithiolan-3-yl)-1-[1-[5-(dithiolan-3-yl)pentanoyl]piperidin-2-yl]hexan-2-one
CID 58475214
5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one
CID 76901582
5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one
CID 147852095
5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
[12-(dithiolan-3-yl)-8-oxododecyl] acetate
CID 58537672
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
CID 10119482
2-(cyclopropylmethylamino)-1-(2,6-dimethylazepan-1-yl)ethanone;hydrochloride
CID 119792028
(2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate
CID 59617501

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylazepan-1-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one?
The IUPAC name of 1-[(2R,6R)-2,6-dimethylazepan-1-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one (CID 99811073) is 1-[(2R,6R)-2,6-dimethylazepan-1-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one.
What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylazepan-1-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one?
The canonical SMILES for 1-[(2R,6R)-2,6-dimethylazepan-1-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one is C[C@@H]1CCC[C@@H](C)N(C(=O)CCCC[C@@H]2CCSS2)C1.
What is the InChIKey of 1-[(2R,6R)-2,6-dimethylazepan-1-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one?
The InChIKey is DMVOZYQMPNJXCS-RBSFLKMASA-N. The full InChI is InChI=1S/C16H29NOS2/c1-13-6-5-7-14(2)17(12-13)16(18)9-4-3-8-15-10-11-19-20-15/h13-15H,3-12H2,1-2H3/t13-,14-,15-/m1/s1.
What are the key properties of 1-[(2R,6R)-2,6-dimethylazepan-1-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one?
1-[(2R,6R)-2,6-dimethylazepan-1-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one has a molecular weight of 315.55 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-2,6-dimethylazepan-1-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one is sourced from PubChem (CID 99811073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).