ethane;2-(trimethyl-λ4-sulfanyl)ethyl 3-methylidenecyclohexane-1-carboxylate

C15H30O2S — CID 143171444

IUPACethane;2-(trimethyl-λ4-sulfanyl)ethyl 3-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCCC(C(=O)OCCS(C)(C)C)C1.CC
InChIInChI=1S/C13H24O2S.C2H6/c1-11-6-5-7-12(10-11)13(14)15-8-9-16(2,3)4;1-2/h12H,1,5-10H2,2-4H3;1-2H3
InChIKeyCWBZVCQZSXAREB-UHFFFAOYSA-N
MW274.47 g/mol
LogP4.00
Rot. Bonds4

About ethane;2-(trimethyl-λ4-sulfanyl)ethyl 3-methylidenecyclohexane-1-carboxylate

ethane;2-(trimethyl-λ4-sulfanyl)ethyl 3-methylidenecyclohexane-1-carboxylate (PubChem CID 143171444) has the molecular formula C15H30O2S and a molecular weight of 274.47 g/mol. Its IUPAC name is ethane;2-(trimethyl-λ4-sulfanyl)ethyl 3-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethane;2-(trimethyl-λ4-sulfanyl)ethyl 3-methylidenecyclohexane-1-carboxylate
PubChem CID143171444
Molecular FormulaC15H30O2S
Molecular Weight274.47 g/mol
Exact Mass274.20
IUPAC Nameethane;2-(trimethyl-λ4-sulfanyl)ethyl 3-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCCC(C(=O)OCCS(C)(C)C)C1.CC
InChIInChI=1S/C13H24O2S.C2H6/c1-11-6-5-7-12(10-11)13(14)15-8-9-16(2,3)4;1-2/h12H,1,5-10H2,2-4H3;1-2H3
InChIKeyCWBZVCQZSXAREB-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-methylidenecyclohexane-1-carboxylate
CID 15151435
Ethyl (2-methylidenecyclohexyl)acetate
CID 12679490
Ethyl 2-(4-methylenecyclohexyl)acetate
CID 11095257
Ethyl 3-methylidenecyclohexane-1-carboxylate
CID 11819423
(1,1,1-Trifluoro-3-methylsulfanylpropan-2-yl) 3-(3-methyl-5-methylidenecyclohexyl)propanoate
CID 137467387
Ethyl 2-methylidenecyclohexane-1-carboxylate
CID 14111067
Ethyl 3-cyclohexylbut-3-enoate
CID 15093449
ethyl 4,5-dipentyl-3,4-dihydro-2H-thiopyran-2-carboxylate
CID 18988268
Ethyl 4-(1,3-dithian-2-ylidene)cyclohexane-1-carboxylate
CID 21057434
Ethyl 4-(methoxymethylidene)cyclohexane-1-carboxylate
CID 53946815
methyl (3S)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
CID 58226564
Methyl 5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
CID 58226596

Frequently Asked Questions

What is the IUPAC name of ethane;2-(trimethyl-λ4-sulfanyl)ethyl 3-methylidenecyclohexane-1-carboxylate?
The IUPAC name of ethane;2-(trimethyl-λ4-sulfanyl)ethyl 3-methylidenecyclohexane-1-carboxylate (CID 143171444) is ethane;2-(trimethyl-λ4-sulfanyl)ethyl 3-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for ethane;2-(trimethyl-λ4-sulfanyl)ethyl 3-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for ethane;2-(trimethyl-λ4-sulfanyl)ethyl 3-methylidenecyclohexane-1-carboxylate is C=C1CCCC(C(=O)OCCS(C)(C)C)C1.CC.
What is the InChIKey of ethane;2-(trimethyl-λ4-sulfanyl)ethyl 3-methylidenecyclohexane-1-carboxylate?
The InChIKey is CWBZVCQZSXAREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S.C2H6/c1-11-6-5-7-12(10-11)13(14)15-8-9-16(2,3)4;1-2/h12H,1,5-10H2,2-4H3;1-2H3.
What are the key properties of ethane;2-(trimethyl-λ4-sulfanyl)ethyl 3-methylidenecyclohexane-1-carboxylate?
ethane;2-(trimethyl-λ4-sulfanyl)ethyl 3-methylidenecyclohexane-1-carboxylate has a molecular weight of 274.47 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(trimethyl-λ4-sulfanyl)ethyl 3-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 143171444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).