S-methyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carbothioate

C11H16OS — CID 142971094

IUPACS-methyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carbothioate
SMILESC=C1C=CCC(C)(C)C1C(=O)SC
InChIInChI=1S/C11H16OS/c1-8-6-5-7-11(2,3)9(8)10(12)13-4/h5-6,9H,1,7H2,2-4H3
InChIKeyUIYUDTXRNXATDN-UHFFFAOYSA-N
MW196.31 g/mol
LogP3.03
Rot. Bonds1

About S-methyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carbothioate

S-methyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carbothioate (PubChem CID 142971094) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is S-methyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carbothioate.

Molecular Properties

Compound NameS-methyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carbothioate
PubChem CID142971094
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC NameS-methyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carbothioate
SMILESC=C1C=CCC(C)(C)C1C(=O)SC
InChIInChI=1S/C11H16OS/c1-8-6-5-7-11(2,3)9(8)10(12)13-4/h5-6,9H,1,7H2,2-4H3
InChIKeyUIYUDTXRNXATDN-UHFFFAOYSA-N
XLogP3.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carbothioate?
The IUPAC name of S-methyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carbothioate (CID 142971094) is S-methyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carbothioate.
What is the SMILES notation for S-methyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carbothioate?
The canonical SMILES for S-methyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carbothioate is C=C1C=CCC(C)(C)C1C(=O)SC.
What is the InChIKey of S-methyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carbothioate?
The InChIKey is UIYUDTXRNXATDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-8-6-5-7-11(2,3)9(8)10(12)13-4/h5-6,9H,1,7H2,2-4H3.
What are the key properties of S-methyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carbothioate?
S-methyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carbothioate has a molecular weight of 196.31 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carbothioate is sourced from PubChem (CID 142971094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).