ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate

C16H31NO3S — CID 79633506

IUPACethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCCC(SCC(C)CO)C1
InChIInChI=1S/C16H31NO3S/c1-5-20-15(19)16(17-12(2)3)8-6-7-14(9-16)21-11-13(4)10-18/h12-14,17-18H,5-11H2,1-4H3
InChIKeyYGSOGHKIZGDDOU-UHFFFAOYSA-N
MW317.50 g/mol
LogP2.59
Rot. Bonds8

About ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate

ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate (PubChem CID 79633506) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate
PubChem CID79633506
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC Nameethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCCC(SCC(C)CO)C1
InChIInChI=1S/C16H31NO3S/c1-5-20-15(19)16(17-12(2)3)8-6-7-14(9-16)21-11-13(4)10-18/h12-14,17-18H,5-11H2,1-4H3
InChIKeyYGSOGHKIZGDDOU-UHFFFAOYSA-N
XLogP2.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79656246
methyl 3-(2-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 107756037
ethyl 1-(ethylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carboxylate
CID 79638188
ethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79646485
ethyl 1-(propan-2-ylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate
CID 79635465
ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79636368
ethyl 3-[ethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79636441
ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
CID 65084789
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79656085
ethyl 1-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)cyclopentane-1-carboxylate
CID 79672262
ethyl 3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79638229
ethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79644719

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate (CID 79633506) is ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate is CCOC(=O)C1(NC(C)C)CCCC(SCC(C)CO)C1.
What is the InChIKey of ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The InChIKey is YGSOGHKIZGDDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-5-20-15(19)16(17-12(2)3)8-6-7-14(9-16)21-11-13(4)10-18/h12-14,17-18H,5-11H2,1-4H3.
What are the key properties of ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate has a molecular weight of 317.50 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79633506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).