(1Z,8R)-8-[(1R)-1-(methylamino)ethyl]-2-[(Z)-prop-1-enyl]cyclooctene-1-thiol

C14H25NS — CID 129015924

IUPAC(1Z,8R)-8-[(1R)-1-(methylamino)ethyl]-2-[(Z)-prop-1-enyl]cyclooctene-1-thiol
SMILESC/C=C\C1=C(/S)[C@@H]([C@@H](C)NC)CCCCC1
InChIInChI=1S/C14H25NS/c1-4-8-12-9-6-5-7-10-13(14(12)16)11(2)15-3/h4,8,11,13,15-16H,5-7,9-10H2,1-3H3/b8-4-,14-12+/t11-,13-/m1/s1
InChIKeyZYYVPKSMSINGGT-VLECNQQYSA-N
MW239.43 g/mol
LogP3.93
Rot. Bonds3

About (1Z,8R)-8-[(1R)-1-(methylamino)ethyl]-2-[(Z)-prop-1-enyl]cyclooctene-1-thiol

(1Z,8R)-8-[(1R)-1-(methylamino)ethyl]-2-[(Z)-prop-1-enyl]cyclooctene-1-thiol (PubChem CID 129015924) has the molecular formula C14H25NS and a molecular weight of 239.43 g/mol. Its IUPAC name is (1Z,8R)-8-[(1R)-1-(methylamino)ethyl]-2-[(Z)-prop-1-enyl]cyclooctene-1-thiol.

Molecular Properties

Compound Name(1Z,8R)-8-[(1R)-1-(methylamino)ethyl]-2-[(Z)-prop-1-enyl]cyclooctene-1-thiol
PubChem CID129015924
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC Name(1Z,8R)-8-[(1R)-1-(methylamino)ethyl]-2-[(Z)-prop-1-enyl]cyclooctene-1-thiol
SMILESC/C=C\C1=C(/S)[C@@H]([C@@H](C)NC)CCCCC1
InChIInChI=1S/C14H25NS/c1-4-8-12-9-6-5-7-10-13(14(12)16)11(2)15-3/h4,8,11,13,15-16H,5-7,9-10H2,1-3H3/b8-4-,14-12+/t11-,13-/m1/s1
InChIKeyZYYVPKSMSINGGT-VLECNQQYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,8R)-8-[(1R)-1-(methylamino)ethyl]-2-[(Z)-prop-1-enyl]cyclooctene-1-thiol?
The IUPAC name of (1Z,8R)-8-[(1R)-1-(methylamino)ethyl]-2-[(Z)-prop-1-enyl]cyclooctene-1-thiol (CID 129015924) is (1Z,8R)-8-[(1R)-1-(methylamino)ethyl]-2-[(Z)-prop-1-enyl]cyclooctene-1-thiol.
What is the SMILES notation for (1Z,8R)-8-[(1R)-1-(methylamino)ethyl]-2-[(Z)-prop-1-enyl]cyclooctene-1-thiol?
The canonical SMILES for (1Z,8R)-8-[(1R)-1-(methylamino)ethyl]-2-[(Z)-prop-1-enyl]cyclooctene-1-thiol is C/C=C\C1=C(/S)[C@@H]([C@@H](C)NC)CCCCC1.
What is the InChIKey of (1Z,8R)-8-[(1R)-1-(methylamino)ethyl]-2-[(Z)-prop-1-enyl]cyclooctene-1-thiol?
The InChIKey is ZYYVPKSMSINGGT-VLECNQQYSA-N. The full InChI is InChI=1S/C14H25NS/c1-4-8-12-9-6-5-7-10-13(14(12)16)11(2)15-3/h4,8,11,13,15-16H,5-7,9-10H2,1-3H3/b8-4-,14-12+/t11-,13-/m1/s1.
What are the key properties of (1Z,8R)-8-[(1R)-1-(methylamino)ethyl]-2-[(Z)-prop-1-enyl]cyclooctene-1-thiol?
(1Z,8R)-8-[(1R)-1-(methylamino)ethyl]-2-[(Z)-prop-1-enyl]cyclooctene-1-thiol has a molecular weight of 239.43 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,8R)-8-[(1R)-1-(methylamino)ethyl]-2-[(Z)-prop-1-enyl]cyclooctene-1-thiol is sourced from PubChem (CID 129015924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).