2-cyclohexylbutan-2-yl methylsulfanylformate

C12H22O2S — CID 91161671

IUPAC2-cyclohexylbutan-2-yl methylsulfanylformate
SMILESCCC(C)(OC(=O)SC)C1CCCCC1
InChIInChI=1S/C12H22O2S/c1-4-12(2,14-11(13)15-3)10-8-6-5-7-9-10/h10H,4-9H2,1-3H3
InChIKeyPXMWUHYYPZOJKV-UHFFFAOYSA-N
MW230.37 g/mol
LogP4.24
Rot. Bonds3

About 2-cyclohexylbutan-2-yl methylsulfanylformate

2-cyclohexylbutan-2-yl methylsulfanylformate (PubChem CID 91161671) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 2-cyclohexylbutan-2-yl methylsulfanylformate.

Molecular Properties

Compound Name2-cyclohexylbutan-2-yl methylsulfanylformate
PubChem CID91161671
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name2-cyclohexylbutan-2-yl methylsulfanylformate
SMILESCCC(C)(OC(=O)SC)C1CCCCC1
InChIInChI=1S/C12H22O2S/c1-4-12(2,14-11(13)15-3)10-8-6-5-7-9-10/h10H,4-9H2,1-3H3
InChIKeyPXMWUHYYPZOJKV-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclooctylbutan-2-yl acetate
CID 177097469
2-cyclohexylbutan-2-yl 2-acetyloxyacetate
CID 123313705
2-cycloheptylbutan-2-yl prop-2-enoate
CID 170992142
2-cyclopentylbutan-2-yl 2-methylpropanoate
CID 59782925
2-cyclohexylbutan-2-yl 2-iodobutanoate
CID 134565455
[2-(2-cyclopentylbutan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;ethane
CID 91000884
2-propoxybutan-2-ylcyclopentane
CID 158420288
3-cycloheptyl-3-methoxybutanoic acid
CID 105467922
2-cyclohexylpropan-2-yl 2-ethyl-2,4,4-trimethylpentanoate
CID 144518122
bis(4-cyclohexyl-4-ethyl-3-methylhexan-3-yl) propanedioate
CID 57199798
(2-cyclohexyl-3-oxobutan-2-yl) acetate
CID 70573535
3-cyclopentylpentan-3-ylcyclohexane
CID 91156849

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylbutan-2-yl methylsulfanylformate?
The IUPAC name of 2-cyclohexylbutan-2-yl methylsulfanylformate (CID 91161671) is 2-cyclohexylbutan-2-yl methylsulfanylformate.
What is the SMILES notation for 2-cyclohexylbutan-2-yl methylsulfanylformate?
The canonical SMILES for 2-cyclohexylbutan-2-yl methylsulfanylformate is CCC(C)(OC(=O)SC)C1CCCCC1.
What is the InChIKey of 2-cyclohexylbutan-2-yl methylsulfanylformate?
The InChIKey is PXMWUHYYPZOJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-4-12(2,14-11(13)15-3)10-8-6-5-7-9-10/h10H,4-9H2,1-3H3.
What are the key properties of 2-cyclohexylbutan-2-yl methylsulfanylformate?
2-cyclohexylbutan-2-yl methylsulfanylformate has a molecular weight of 230.37 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylbutan-2-yl methylsulfanylformate is sourced from PubChem (CID 91161671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).