(6S)-2,6-dimethyl-5-phenylsulfanylcyclohexa-1,3-diene

C14H16S — CID 71215581

IUPAC(6S)-2,6-dimethyl-5-phenylsulfanylcyclohexa-1,3-diene
SMILESCC1=C[C@H](C)C(Sc2ccccc2)C=C1
InChIInChI=1S/C14H16S/c1-11-8-9-14(12(2)10-11)15-13-6-4-3-5-7-13/h3-10,12,14H,1-2H3/t12-,14?/m0/s1
InChIKeyNCCJPMQFUULUCZ-NBFOIZRFSA-N
MW216.35 g/mol
LogP4.30
Rot. Bonds2

About (6S)-2,6-dimethyl-5-phenylsulfanylcyclohexa-1,3-diene

(6S)-2,6-dimethyl-5-phenylsulfanylcyclohexa-1,3-diene (PubChem CID 71215581) has the molecular formula C14H16S and a molecular weight of 216.35 g/mol. Its IUPAC name is (6S)-2,6-dimethyl-5-phenylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(6S)-2,6-dimethyl-5-phenylsulfanylcyclohexa-1,3-diene
PubChem CID71215581
Molecular FormulaC14H16S
Molecular Weight216.35 g/mol
Exact Mass216.10
IUPAC Name(6S)-2,6-dimethyl-5-phenylsulfanylcyclohexa-1,3-diene
SMILESCC1=C[C@H](C)C(Sc2ccccc2)C=C1
InChIInChI=1S/C14H16S/c1-11-8-9-14(12(2)10-11)15-13-6-4-3-5-7-13/h3-10,12,14H,1-2H3/t12-,14?/m0/s1
InChIKeyNCCJPMQFUULUCZ-NBFOIZRFSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6S)-2,6-dimethyl-5-phenylsulfanylcyclohexa-1,3-diene?
The IUPAC name of (6S)-2,6-dimethyl-5-phenylsulfanylcyclohexa-1,3-diene (CID 71215581) is (6S)-2,6-dimethyl-5-phenylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for (6S)-2,6-dimethyl-5-phenylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for (6S)-2,6-dimethyl-5-phenylsulfanylcyclohexa-1,3-diene is CC1=C[C@H](C)C(Sc2ccccc2)C=C1.
What is the InChIKey of (6S)-2,6-dimethyl-5-phenylsulfanylcyclohexa-1,3-diene?
The InChIKey is NCCJPMQFUULUCZ-NBFOIZRFSA-N. The full InChI is InChI=1S/C14H16S/c1-11-8-9-14(12(2)10-11)15-13-6-4-3-5-7-13/h3-10,12,14H,1-2H3/t12-,14?/m0/s1.
What are the key properties of (6S)-2,6-dimethyl-5-phenylsulfanylcyclohexa-1,3-diene?
(6S)-2,6-dimethyl-5-phenylsulfanylcyclohexa-1,3-diene has a molecular weight of 216.35 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,6-dimethyl-5-phenylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 71215581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).