(3S)-2,3-diethyl-5-ethylsulfanylcyclohexa-1,5-diene-1-thiol

C12H20S2 — CID 126515935

IUPAC(3S)-2,3-diethyl-5-ethylsulfanylcyclohexa-1,5-diene-1-thiol
SMILESCCSC1=CC(S)=C(CC)[C@@H](CC)C1
InChIInChI=1S/C12H20S2/c1-4-9-7-10(14-6-3)8-12(13)11(9)5-2/h8-9,13H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyFHNYTECNQBKTLF-VIFPVBQESA-N
MW228.43 g/mol
LogP4.65
Rot. Bonds4

About (3S)-2,3-diethyl-5-ethylsulfanylcyclohexa-1,5-diene-1-thiol

(3S)-2,3-diethyl-5-ethylsulfanylcyclohexa-1,5-diene-1-thiol (PubChem CID 126515935) has the molecular formula C12H20S2 and a molecular weight of 228.43 g/mol. Its IUPAC name is (3S)-2,3-diethyl-5-ethylsulfanylcyclohexa-1,5-diene-1-thiol.

Molecular Properties

Compound Name(3S)-2,3-diethyl-5-ethylsulfanylcyclohexa-1,5-diene-1-thiol
PubChem CID126515935
Molecular FormulaC12H20S2
Molecular Weight228.43 g/mol
Exact Mass228.10
IUPAC Name(3S)-2,3-diethyl-5-ethylsulfanylcyclohexa-1,5-diene-1-thiol
SMILESCCSC1=CC(S)=C(CC)[C@@H](CC)C1
InChIInChI=1S/C12H20S2/c1-4-9-7-10(14-6-3)8-12(13)11(9)5-2/h8-9,13H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyFHNYTECNQBKTLF-VIFPVBQESA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.43
LogP ≤ 54.65
H-Bond Donors ≤ 51
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 (3S)-2,3-diethyl-5-ethylsulfanylcyclohexa-1,5-diene-1-thiol?
The IUPAC name of (3S)-2,3-diethyl-5-ethylsulfanylcyclohexa-1,5-diene-1-thiol (CID 126515935) is (3S)-2,3-diethyl-5-ethylsulfanylcyclohexa-1,5-diene-1-thiol.
What is the SMILES notation for (3S)-2,3-diethyl-5-ethylsulfanylcyclohexa-1,5-diene-1-thiol?
The canonical SMILES for (3S)-2,3-diethyl-5-ethylsulfanylcyclohexa-1,5-diene-1-thiol is CCSC1=CC(S)=C(CC)[C@@H](CC)C1.
What is the InChIKey of (3S)-2,3-diethyl-5-ethylsulfanylcyclohexa-1,5-diene-1-thiol?
The InChIKey is FHNYTECNQBKTLF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20S2/c1-4-9-7-10(14-6-3)8-12(13)11(9)5-2/h8-9,13H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of (3S)-2,3-diethyl-5-ethylsulfanylcyclohexa-1,5-diene-1-thiol?
(3S)-2,3-diethyl-5-ethylsulfanylcyclohexa-1,5-diene-1-thiol has a molecular weight of 228.43 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,3-diethyl-5-ethylsulfanylcyclohexa-1,5-diene-1-thiol is sourced from PubChem (CID 126515935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).