2-[(3R)-3-methoxy-2,2-dimethyl-6-methylidenecyclohexyl]-1,3-dithiane

C14H24OS2 — CID 134988719

IUPAC2-[(3R)-3-methoxy-2,2-dimethyl-6-methylidenecyclohexyl]-1,3-dithiane
SMILESC=C1CC[C@@H](OC)C(C)(C)C1C1SCCCS1
InChIInChI=1S/C14H24OS2/c1-10-6-7-11(15-4)14(2,3)12(10)13-16-8-5-9-17-13/h11-13H,1,5-9H2,2-4H3/t11-,12?/m1/s1
InChIKeyKEJVANHERNMDNW-JHJMLUEUSA-N
MW272.48 g/mol
LogP4.19
Rot. Bonds2

About 2-[(3R)-3-methoxy-2,2-dimethyl-6-methylidenecyclohexyl]-1,3-dithiane

2-[(3R)-3-methoxy-2,2-dimethyl-6-methylidenecyclohexyl]-1,3-dithiane (PubChem CID 134988719) has the molecular formula C14H24OS2 and a molecular weight of 272.48 g/mol. Its IUPAC name is 2-[(3R)-3-methoxy-2,2-dimethyl-6-methylidenecyclohexyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(3R)-3-methoxy-2,2-dimethyl-6-methylidenecyclohexyl]-1,3-dithiane
PubChem CID134988719
Molecular FormulaC14H24OS2
Molecular Weight272.48 g/mol
Exact Mass272.13
IUPAC Name2-[(3R)-3-methoxy-2,2-dimethyl-6-methylidenecyclohexyl]-1,3-dithiane
SMILESC=C1CC[C@@H](OC)C(C)(C)C1C1SCCCS1
InChIInChI=1S/C14H24OS2/c1-10-6-7-11(15-4)14(2,3)12(10)13-16-8-5-9-17-13/h11-13H,1,5-9H2,2-4H3/t11-,12?/m1/s1
InChIKeyKEJVANHERNMDNW-JHJMLUEUSA-N
XLogP4.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methoxy-2,2-dimethyl-6-methylidenecyclohexyl]-1,3-dithiane?
The IUPAC name of 2-[(3R)-3-methoxy-2,2-dimethyl-6-methylidenecyclohexyl]-1,3-dithiane (CID 134988719) is 2-[(3R)-3-methoxy-2,2-dimethyl-6-methylidenecyclohexyl]-1,3-dithiane.
What is the SMILES notation for 2-[(3R)-3-methoxy-2,2-dimethyl-6-methylidenecyclohexyl]-1,3-dithiane?
The canonical SMILES for 2-[(3R)-3-methoxy-2,2-dimethyl-6-methylidenecyclohexyl]-1,3-dithiane is C=C1CC[C@@H](OC)C(C)(C)C1C1SCCCS1.
What is the InChIKey of 2-[(3R)-3-methoxy-2,2-dimethyl-6-methylidenecyclohexyl]-1,3-dithiane?
The InChIKey is KEJVANHERNMDNW-JHJMLUEUSA-N. The full InChI is InChI=1S/C14H24OS2/c1-10-6-7-11(15-4)14(2,3)12(10)13-16-8-5-9-17-13/h11-13H,1,5-9H2,2-4H3/t11-,12?/m1/s1.
What are the key properties of 2-[(3R)-3-methoxy-2,2-dimethyl-6-methylidenecyclohexyl]-1,3-dithiane?
2-[(3R)-3-methoxy-2,2-dimethyl-6-methylidenecyclohexyl]-1,3-dithiane has a molecular weight of 272.48 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-methoxy-2,2-dimethyl-6-methylidenecyclohexyl]-1,3-dithiane is sourced from PubChem (CID 134988719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).