ditert-butyl 5-methylsulfanylnonanedioate

C18H34O4S — CID 165078943

IUPACditert-butyl 5-methylsulfanylnonanedioate
SMILESCSC(CCCC(=O)OC(C)(C)C)CCCC(=O)OC(C)(C)C
InChIInChI=1S/C18H34O4S/c1-17(2,3)21-15(19)12-8-10-14(23-7)11-9-13-16(20)22-18(4,5)6/h14H,8-13H2,1-7H3
InChIKeyJGFBUGYQQOHTIE-UHFFFAOYSA-N
MW346.53 g/mol
LogP4.74
Rot. Bonds9

About ditert-butyl 5-methylsulfanylnonanedioate

ditert-butyl 5-methylsulfanylnonanedioate (PubChem CID 165078943) has the molecular formula C18H34O4S and a molecular weight of 346.53 g/mol. Its IUPAC name is ditert-butyl 5-methylsulfanylnonanedioate.

Molecular Properties

Compound Nameditert-butyl 5-methylsulfanylnonanedioate
PubChem CID165078943
Molecular FormulaC18H34O4S
Molecular Weight346.53 g/mol
Exact Mass346.22
IUPAC Nameditert-butyl 5-methylsulfanylnonanedioate
SMILESCSC(CCCC(=O)OC(C)(C)C)CCCC(=O)OC(C)(C)C
InChIInChI=1S/C18H34O4S/c1-17(2,3)21-15(19)12-8-10-14(23-7)11-9-13-16(20)22-18(4,5)6/h14H,8-13H2,1-7H3
InChIKeyJGFBUGYQQOHTIE-UHFFFAOYSA-N
XLogP4.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.53
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ditert-butyl pentanedioate
CID 3016405
tert-butyl 8-methylsulfanyl-9-oxodecanoate
CID 71396422
tert-butyl (5S)-5-hydroxyoctanoate
CID 102278484
tert-butyl 5-(hydroxyamino)-6,6-dimethylheptanoate
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tert-butyl 6-hydroxy-6-methylheptanoate
CID 118561760
tert-butyl 4-methylpentanoate
CID 14724205
CID 89305747
CID 89305747
tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]disulfanyl]hexanoate
CID 11764688
tert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 87766982
tert-butyl 11-propan-2-ylsulfanylundecanoate
CID 164916233
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
tert-butyl 16-hydroxyhexadecanoate
CID 118542708

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-methylsulfanylnonanedioate?
The IUPAC name of ditert-butyl 5-methylsulfanylnonanedioate (CID 165078943) is ditert-butyl 5-methylsulfanylnonanedioate.
What is the SMILES notation for ditert-butyl 5-methylsulfanylnonanedioate?
The canonical SMILES for ditert-butyl 5-methylsulfanylnonanedioate is CSC(CCCC(=O)OC(C)(C)C)CCCC(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 5-methylsulfanylnonanedioate?
The InChIKey is JGFBUGYQQOHTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4S/c1-17(2,3)21-15(19)12-8-10-14(23-7)11-9-13-16(20)22-18(4,5)6/h14H,8-13H2,1-7H3.
What are the key properties of ditert-butyl 5-methylsulfanylnonanedioate?
ditert-butyl 5-methylsulfanylnonanedioate has a molecular weight of 346.53 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-methylsulfanylnonanedioate is sourced from PubChem (CID 165078943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).