pentane-1-thiol;3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene

C17H20S — CID 174451877

IUPACpentane-1-thiol;3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCCCCCS.c1ccc(-c2cc3cc-3c2)cc1
InChIInChI=1S/C12H8.C5H12S/c1-2-4-9(5-3-1)10-6-11-8-12(11)7-10;1-2-3-4-5-6/h1-8H;6H,2-5H2,1H3
InChIKeyANLPEFFJCQMQCB-UHFFFAOYSA-N
MW256.41 g/mol
LogP5.44
Rot. Bonds4

About pentane-1-thiol;3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene

pentane-1-thiol;3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 174451877) has the molecular formula C17H20S and a molecular weight of 256.41 g/mol. Its IUPAC name is pentane-1-thiol;3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

Compound Namepentane-1-thiol;3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene
PubChem CID174451877
Molecular FormulaC17H20S
Molecular Weight256.41 g/mol
Exact Mass256.13
IUPAC Namepentane-1-thiol;3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCCCCCS.c1ccc(-c2cc3cc-3c2)cc1
InChIInChI=1S/C12H8.C5H12S/c1-2-4-9(5-3-1)10-6-11-8-12(11)7-10;1-2-3-4-5-6/h1-8H;6H,2-5H2,1H3
InChIKeyANLPEFFJCQMQCB-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.41
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of pentane-1-thiol;3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene?
The IUPAC name of pentane-1-thiol;3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene (CID 174451877) is pentane-1-thiol;3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene.
What is the SMILES notation for pentane-1-thiol;3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene?
The canonical SMILES for pentane-1-thiol;3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene is CCCCCS.c1ccc(-c2cc3cc-3c2)cc1.
What is the InChIKey of pentane-1-thiol;3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene?
The InChIKey is ANLPEFFJCQMQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8.C5H12S/c1-2-4-9(5-3-1)10-6-11-8-12(11)7-10;1-2-3-4-5-6/h1-8H;6H,2-5H2,1H3.
What are the key properties of pentane-1-thiol;3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene?
pentane-1-thiol;3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 256.41 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1-thiol;3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 174451877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).