(3S)-3-[(1R)-1,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]-1,4-oxathiane

C14H20OS — CID 11333835

IUPAC(3S)-3-[(1R)-1,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]-1,4-oxathiane
SMILESC=C1C(C)=CC(C)=C[C@@]1(C)[C@H]1COCCS1
InChIInChI=1S/C14H20OS/c1-10-7-11(2)12(3)14(4,8-10)13-9-15-5-6-16-13/h7-8,13H,3,5-6,9H2,1-2,4H3/t13-,14-/m1/s1
InChIKeyAYEGUGQFYROEKV-ZIAGYGMSSA-N
MW236.38 g/mol
LogP3.59
Rot. Bonds1

About (3S)-3-[(1R)-1,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]-1,4-oxathiane

(3S)-3-[(1R)-1,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]-1,4-oxathiane (PubChem CID 11333835) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is (3S)-3-[(1R)-1,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]-1,4-oxathiane.

Molecular Properties

Compound Name(3S)-3-[(1R)-1,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]-1,4-oxathiane
PubChem CID11333835
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name(3S)-3-[(1R)-1,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]-1,4-oxathiane
SMILESC=C1C(C)=CC(C)=C[C@@]1(C)[C@H]1COCCS1
InChIInChI=1S/C14H20OS/c1-10-7-11(2)12(3)14(4,8-10)13-9-15-5-6-16-13/h7-8,13H,3,5-6,9H2,1-2,4H3/t13-,14-/m1/s1
InChIKeyAYEGUGQFYROEKV-ZIAGYGMSSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S)-3-[(1R)-1,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]-1,4-oxathiane with MolForge

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Related Compounds

2-(2,4-Dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane
CID 18539811
4-Methyl-2-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane
CID 20514304
4,4-Dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-oxathiane
CID 20582808
4,4-dimethyl-2-[[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl]-1,3-oxathiane
CID 59061833
4-(4-Tert-butylcyclohexa-2,4-dien-1-yl)-1,4-oxathian-4-ium
CID 164137019
4,4-Dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-oxathiane
CID 20582807
(4aR,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,8-tetrahydro-2H-1,4-benzoxathiine
CID 101418904

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]-1,4-oxathiane?
The IUPAC name of (3S)-3-[(1R)-1,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]-1,4-oxathiane (CID 11333835) is (3S)-3-[(1R)-1,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]-1,4-oxathiane.
What is the SMILES notation for (3S)-3-[(1R)-1,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]-1,4-oxathiane?
The canonical SMILES for (3S)-3-[(1R)-1,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]-1,4-oxathiane is C=C1C(C)=CC(C)=C[C@@]1(C)[C@H]1COCCS1.
What is the InChIKey of (3S)-3-[(1R)-1,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]-1,4-oxathiane?
The InChIKey is AYEGUGQFYROEKV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H20OS/c1-10-7-11(2)12(3)14(4,8-10)13-9-15-5-6-16-13/h7-8,13H,3,5-6,9H2,1-2,4H3/t13-,14-/m1/s1.
What are the key properties of (3S)-3-[(1R)-1,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]-1,4-oxathiane?
(3S)-3-[(1R)-1,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]-1,4-oxathiane has a molecular weight of 236.38 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]-1,4-oxathiane is sourced from PubChem (CID 11333835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).