3-[[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-1-yl]methylsulfanyl]propane-1-thiol

C16H28N2S2 — CID 123211511

IUPAC3-[[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-1-yl]methylsulfanyl]propane-1-thiol
SMILESC=C(C)C=CC(=CC)N1CCN(CSCCCS)CC1
InChIInChI=1S/C16H28N2S2/c1-4-16(7-6-15(2)3)18-10-8-17(9-11-18)14-20-13-5-12-19/h4,6-7,19H,2,5,8-14H2,1,3H3
InChIKeySCYGPMAVSQFLJP-UHFFFAOYSA-N
MW312.55 g/mol
LogP3.65
Rot. Bonds8

About 3-[[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-1-yl]methylsulfanyl]propane-1-thiol

3-[[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-1-yl]methylsulfanyl]propane-1-thiol (PubChem CID 123211511) has the molecular formula C16H28N2S2 and a molecular weight of 312.55 g/mol. Its IUPAC name is 3-[[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-1-yl]methylsulfanyl]propane-1-thiol.

Molecular Properties

Compound Name3-[[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-1-yl]methylsulfanyl]propane-1-thiol
PubChem CID123211511
Molecular FormulaC16H28N2S2
Molecular Weight312.55 g/mol
Exact Mass312.17
IUPAC Name3-[[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-1-yl]methylsulfanyl]propane-1-thiol
SMILESC=C(C)C=CC(=CC)N1CCN(CSCCCS)CC1
InChIInChI=1S/C16H28N2S2/c1-4-16(7-6-15(2)3)18-10-8-17(9-11-18)14-20-13-5-12-19/h4,6-7,19H,2,5,8-14H2,1,3H3
InChIKeySCYGPMAVSQFLJP-UHFFFAOYSA-N
XLogP3.65
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.55
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-1-yl]methylsulfanyl]propane-1-thiol?
The IUPAC name of 3-[[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-1-yl]methylsulfanyl]propane-1-thiol (CID 123211511) is 3-[[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-1-yl]methylsulfanyl]propane-1-thiol.
What is the SMILES notation for 3-[[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-1-yl]methylsulfanyl]propane-1-thiol?
The canonical SMILES for 3-[[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-1-yl]methylsulfanyl]propane-1-thiol is C=C(C)C=CC(=CC)N1CCN(CSCCCS)CC1.
What is the InChIKey of 3-[[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-1-yl]methylsulfanyl]propane-1-thiol?
The InChIKey is SCYGPMAVSQFLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S2/c1-4-16(7-6-15(2)3)18-10-8-17(9-11-18)14-20-13-5-12-19/h4,6-7,19H,2,5,8-14H2,1,3H3.
What are the key properties of 3-[[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-1-yl]methylsulfanyl]propane-1-thiol?
3-[[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-1-yl]methylsulfanyl]propane-1-thiol has a molecular weight of 312.55 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-1-yl]methylsulfanyl]propane-1-thiol is sourced from PubChem (CID 123211511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).