2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl (6R)-6,8-bis(sulfanyl)octanoate

C16H32N2O3S2 — CID 155224123

IUPAC2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl (6R)-6,8-bis(sulfanyl)octanoate
SMILESO=C(CCCC[C@@H](S)CCS)OCCN1CCN(CCO)CC1
InChIInChI=1S/C16H32N2O3S2/c19-12-10-17-6-8-18(9-7-17)11-13-21-16(20)4-2-1-3-15(23)5-14-22/h15,19,22-23H,1-14H2/t15-/m1/s1
InChIKeyHMUZWEZGORBBMA-OAHLLOKOSA-N
MW364.58 g/mol
LogP1.32
Rot. Bonds12

About 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl (6R)-6,8-bis(sulfanyl)octanoate

2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl (6R)-6,8-bis(sulfanyl)octanoate (PubChem CID 155224123) has the molecular formula C16H32N2O3S2 and a molecular weight of 364.58 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl (6R)-6,8-bis(sulfanyl)octanoate.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl (6R)-6,8-bis(sulfanyl)octanoate
PubChem CID155224123
Molecular FormulaC16H32N2O3S2
Molecular Weight364.58 g/mol
Exact Mass364.19
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl (6R)-6,8-bis(sulfanyl)octanoate
SMILESO=C(CCCC[C@@H](S)CCS)OCCN1CCN(CCO)CC1
InChIInChI=1S/C16H32N2O3S2/c19-12-10-17-6-8-18(9-7-17)11-13-21-16(20)4-2-1-3-15(23)5-14-22/h15,19,22-23H,1-14H2/t15-/m1/s1
InChIKeyHMUZWEZGORBBMA-OAHLLOKOSA-N
XLogP1.32
TPSA53.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.58
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)ethyl 6,8-bis(sulfanyl)octanoate
CID 23298470
2-[2-(2-butoxyethoxy)ethoxy]ethyl 6,8-bis(sulfanyl)octanoate
CID 176837948
3-hydroxypropyl 3-(aziridin-1-yl)propanoate
CID 20582016
2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate
CID 139249337
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate
CID 177180290
2-piperidin-1-ylethyl hexanoate
CID 59204070
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
bis(2-piperidin-1-ylethyl) butanedioate
CID 71369193
bis(2-sulfanylethyl) 4-(2-pyrrolidin-1-ylethyl)heptanedioate
CID 157361983
bis(3-sulfanylpropyl) hexanedioate
CID 57182760
3-methylbutyl 7-[[4-[2-[4-[2-(disulfanyl)ethyl]piperazin-1-yl]ethoxy]-4-oxobutyl]-[2-hydroxy-7-(3-methylbutoxy)-7-oxoheptyl]amino]-6-hydroxyheptanoate
CID 170298842
1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate
CID 166761469

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl (6R)-6,8-bis(sulfanyl)octanoate?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl (6R)-6,8-bis(sulfanyl)octanoate (CID 155224123) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl (6R)-6,8-bis(sulfanyl)octanoate.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl (6R)-6,8-bis(sulfanyl)octanoate?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl (6R)-6,8-bis(sulfanyl)octanoate is O=C(CCCC[C@@H](S)CCS)OCCN1CCN(CCO)CC1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl (6R)-6,8-bis(sulfanyl)octanoate?
The InChIKey is HMUZWEZGORBBMA-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H32N2O3S2/c19-12-10-17-6-8-18(9-7-17)11-13-21-16(20)4-2-1-3-15(23)5-14-22/h15,19,22-23H,1-14H2/t15-/m1/s1.
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl (6R)-6,8-bis(sulfanyl)octanoate?
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl (6R)-6,8-bis(sulfanyl)octanoate has a molecular weight of 364.58 g/mol, XLogP of 1.32, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl (6R)-6,8-bis(sulfanyl)octanoate is sourced from PubChem (CID 155224123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).