5-tert-butylsulfanylcyclohexa-1,3-diene

C10H16S — CID 122504534

IUPAC5-tert-butylsulfanylcyclohexa-1,3-diene
SMILESCC(C)(C)SC1C=CC=CC1
InChIInChI=1S/C10H16S/c1-10(2,3)11-9-7-5-4-6-8-9/h4-7,9H,8H2,1-3H3
InChIKeyMKGKMSAVHRWWFN-UHFFFAOYSA-N
MW168.31 g/mol
LogP3.40
Rot. Bonds1

About 5-tert-butylsulfanylcyclohexa-1,3-diene

5-tert-butylsulfanylcyclohexa-1,3-diene (PubChem CID 122504534) has the molecular formula C10H16S and a molecular weight of 168.31 g/mol. Its IUPAC name is 5-tert-butylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-tert-butylsulfanylcyclohexa-1,3-diene
PubChem CID122504534
Molecular FormulaC10H16S
Molecular Weight168.31 g/mol
Exact Mass168.10
IUPAC Name5-tert-butylsulfanylcyclohexa-1,3-diene
SMILESCC(C)(C)SC1C=CC=CC1
InChIInChI=1S/C10H16S/c1-10(2,3)11-9-7-5-4-6-8-9/h4-7,9H,8H2,1-3H3
InChIKeyMKGKMSAVHRWWFN-UHFFFAOYSA-N
XLogP3.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 5-tert-butylsulfanylcyclohexa-1,3-diene (CID 122504534) is 5-tert-butylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 5-tert-butylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 5-tert-butylsulfanylcyclohexa-1,3-diene is CC(C)(C)SC1C=CC=CC1.
What is the InChIKey of 5-tert-butylsulfanylcyclohexa-1,3-diene?
The InChIKey is MKGKMSAVHRWWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S/c1-10(2,3)11-9-7-5-4-6-8-9/h4-7,9H,8H2,1-3H3.
What are the key properties of 5-tert-butylsulfanylcyclohexa-1,3-diene?
5-tert-butylsulfanylcyclohexa-1,3-diene has a molecular weight of 168.31 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 122504534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).