1,3-bis(1-bicyclo[2.2.1]heptanyl)-3-hydroxypropane-1-thione

C17H26OS — CID 87477003

IUPAC1,3-bis(1-bicyclo[2.2.1]heptanyl)-3-hydroxypropane-1-thione
SMILESOC(CC(=S)C12CCC(CC1)C2)C12CCC(CC1)C2
InChIInChI=1S/C17H26OS/c18-14(16-5-1-12(10-16)2-6-16)9-15(19)17-7-3-13(11-17)4-8-17/h12-14,18H,1-11H2
InChIKeyJCKUXFONCJDDNO-UHFFFAOYSA-N
MW278.46 g/mol
LogP4.27
Rot. Bonds4

About 1,3-bis(1-bicyclo[2.2.1]heptanyl)-3-hydroxypropane-1-thione

1,3-bis(1-bicyclo[2.2.1]heptanyl)-3-hydroxypropane-1-thione (PubChem CID 87477003) has the molecular formula C17H26OS and a molecular weight of 278.46 g/mol. Its IUPAC name is 1,3-bis(1-bicyclo[2.2.1]heptanyl)-3-hydroxypropane-1-thione.

Molecular Properties

Compound Name1,3-bis(1-bicyclo[2.2.1]heptanyl)-3-hydroxypropane-1-thione
PubChem CID87477003
Molecular FormulaC17H26OS
Molecular Weight278.46 g/mol
Exact Mass278.17
IUPAC Name1,3-bis(1-bicyclo[2.2.1]heptanyl)-3-hydroxypropane-1-thione
SMILESOC(CC(=S)C12CCC(CC1)C2)C12CCC(CC1)C2
InChIInChI=1S/C17H26OS/c18-14(16-5-1-12(10-16)2-6-16)9-15(19)17-7-3-13(11-17)4-8-17/h12-14,18H,1-11H2
InChIKeyJCKUXFONCJDDNO-UHFFFAOYSA-N
XLogP4.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1-bicyclo[2.2.1]heptanyl)-3-hydroxypropane-1-thione?
The IUPAC name of 1,3-bis(1-bicyclo[2.2.1]heptanyl)-3-hydroxypropane-1-thione (CID 87477003) is 1,3-bis(1-bicyclo[2.2.1]heptanyl)-3-hydroxypropane-1-thione.
What is the SMILES notation for 1,3-bis(1-bicyclo[2.2.1]heptanyl)-3-hydroxypropane-1-thione?
The canonical SMILES for 1,3-bis(1-bicyclo[2.2.1]heptanyl)-3-hydroxypropane-1-thione is OC(CC(=S)C12CCC(CC1)C2)C12CCC(CC1)C2.
What is the InChIKey of 1,3-bis(1-bicyclo[2.2.1]heptanyl)-3-hydroxypropane-1-thione?
The InChIKey is JCKUXFONCJDDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26OS/c18-14(16-5-1-12(10-16)2-6-16)9-15(19)17-7-3-13(11-17)4-8-17/h12-14,18H,1-11H2.
What are the key properties of 1,3-bis(1-bicyclo[2.2.1]heptanyl)-3-hydroxypropane-1-thione?
1,3-bis(1-bicyclo[2.2.1]heptanyl)-3-hydroxypropane-1-thione has a molecular weight of 278.46 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-bicyclo[2.2.1]heptanyl)-3-hydroxypropane-1-thione is sourced from PubChem (CID 87477003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).