3-[(4R)-4-methyl-2-pentan-2-yl-1-pent-4-enylazetidin-2-yl]propane-1-thiol

C17H33NS — CID 163644854

IUPAC3-[(4R)-4-methyl-2-pentan-2-yl-1-pent-4-enylazetidin-2-yl]propane-1-thiol
SMILESC=CCCCN1[C@H](C)CC1(CCCS)C(C)CCC
InChIInChI=1S/C17H33NS/c1-5-7-8-12-18-16(4)14-17(18,11-9-13-19)15(3)10-6-2/h5,15-16,19H,1,6-14H2,2-4H3/t15?,16-,17?/m1/s1
InChIKeyIHJLCNCRIJMLCV-AQFXKWCLSA-N
MW283.52 g/mol
LogP4.93
Rot. Bonds10

About 3-[(4R)-4-methyl-2-pentan-2-yl-1-pent-4-enylazetidin-2-yl]propane-1-thiol

3-[(4R)-4-methyl-2-pentan-2-yl-1-pent-4-enylazetidin-2-yl]propane-1-thiol (PubChem CID 163644854) has the molecular formula C17H33NS and a molecular weight of 283.52 g/mol. Its IUPAC name is 3-[(4R)-4-methyl-2-pentan-2-yl-1-pent-4-enylazetidin-2-yl]propane-1-thiol.

Molecular Properties

Compound Name3-[(4R)-4-methyl-2-pentan-2-yl-1-pent-4-enylazetidin-2-yl]propane-1-thiol
PubChem CID163644854
Molecular FormulaC17H33NS
Molecular Weight283.52 g/mol
Exact Mass283.23
IUPAC Name3-[(4R)-4-methyl-2-pentan-2-yl-1-pent-4-enylazetidin-2-yl]propane-1-thiol
SMILESC=CCCCN1[C@H](C)CC1(CCCS)C(C)CCC
InChIInChI=1S/C17H33NS/c1-5-7-8-12-18-16(4)14-17(18,11-9-13-19)15(3)10-6-2/h5,15-16,19H,1,6-14H2,2-4H3/t15?,16-,17?/m1/s1
InChIKeyIHJLCNCRIJMLCV-AQFXKWCLSA-N
XLogP4.93
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-methyl-2-pentan-2-yl-1-pent-4-enylazetidin-2-yl]propane-1-thiol?
The IUPAC name of 3-[(4R)-4-methyl-2-pentan-2-yl-1-pent-4-enylazetidin-2-yl]propane-1-thiol (CID 163644854) is 3-[(4R)-4-methyl-2-pentan-2-yl-1-pent-4-enylazetidin-2-yl]propane-1-thiol.
What is the SMILES notation for 3-[(4R)-4-methyl-2-pentan-2-yl-1-pent-4-enylazetidin-2-yl]propane-1-thiol?
The canonical SMILES for 3-[(4R)-4-methyl-2-pentan-2-yl-1-pent-4-enylazetidin-2-yl]propane-1-thiol is C=CCCCN1[C@H](C)CC1(CCCS)C(C)CCC.
What is the InChIKey of 3-[(4R)-4-methyl-2-pentan-2-yl-1-pent-4-enylazetidin-2-yl]propane-1-thiol?
The InChIKey is IHJLCNCRIJMLCV-AQFXKWCLSA-N. The full InChI is InChI=1S/C17H33NS/c1-5-7-8-12-18-16(4)14-17(18,11-9-13-19)15(3)10-6-2/h5,15-16,19H,1,6-14H2,2-4H3/t15?,16-,17?/m1/s1.
What are the key properties of 3-[(4R)-4-methyl-2-pentan-2-yl-1-pent-4-enylazetidin-2-yl]propane-1-thiol?
3-[(4R)-4-methyl-2-pentan-2-yl-1-pent-4-enylazetidin-2-yl]propane-1-thiol has a molecular weight of 283.52 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-methyl-2-pentan-2-yl-1-pent-4-enylazetidin-2-yl]propane-1-thiol is sourced from PubChem (CID 163644854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).