ethane;(5Z)-4-methylidene-5-prop-2-enylidenespiro[1,3-dioxa-2λ4-thiacyclohexane-2,2'-7,8-dihydro-4H-1,3,2λ4-benzodioxathiine]

C16H22O4S — CID 143885446

IUPACethane;(5Z)-4-methylidene-5-prop-2-enylidenespiro[1,3-dioxa-2λ4-thiacyclohexane-2,2'-7,8-dihydro-4H-1,3,2λ4-benzodioxathiine]
SMILESC=C/C=C1/COS2(OCC3=C(CCC=C3)O2)OC1=C.CC
InChIInChI=1S/C14H16O4S.C2H6/c1-3-6-12-9-15-19(17-11(12)2)16-10-13-7-4-5-8-14(13)18-19;1-2/h3-4,6-7H,1-2,5,8-10H2;1-2H3/b12-6-;
InChIKeySHDPAKXYOOWRCO-DAMYXMBDSA-N
MW310.42 g/mol
LogP4.80
Rot. Bonds1

About ethane;(5Z)-4-methylidene-5-prop-2-enylidenespiro[1,3-dioxa-2λ4-thiacyclohexane-2,2'-7,8-dihydro-4H-1,3,2λ4-benzodioxathiine]

ethane;(5Z)-4-methylidene-5-prop-2-enylidenespiro[1,3-dioxa-2λ4-thiacyclohexane-2,2'-7,8-dihydro-4H-1,3,2λ4-benzodioxathiine] (PubChem CID 143885446) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethane;(5Z)-4-methylidene-5-prop-2-enylidenespiro[1,3-dioxa-2λ4-thiacyclohexane-2,2'-7,8-dihydro-4H-1,3,2λ4-benzodioxathiine].

Molecular Properties

Compound Nameethane;(5Z)-4-methylidene-5-prop-2-enylidenespiro[1,3-dioxa-2λ4-thiacyclohexane-2,2'-7,8-dihydro-4H-1,3,2λ4-benzodioxathiine]
PubChem CID143885446
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Nameethane;(5Z)-4-methylidene-5-prop-2-enylidenespiro[1,3-dioxa-2λ4-thiacyclohexane-2,2'-7,8-dihydro-4H-1,3,2λ4-benzodioxathiine]
SMILESC=C/C=C1/COS2(OCC3=C(CCC=C3)O2)OC1=C.CC
InChIInChI=1S/C14H16O4S.C2H6/c1-3-6-12-9-15-19(17-11(12)2)16-10-13-7-4-5-8-14(13)18-19;1-2/h3-4,6-7H,1-2,5,8-10H2;1-2H3/b12-6-;
InChIKeySHDPAKXYOOWRCO-DAMYXMBDSA-N
XLogP4.80
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;(5Z)-4-methylidene-5-prop-2-enylidenespiro[1,3-dioxa-2λ4-thiacyclohexane-2,2'-7,8-dihydro-4H-1,3,2λ4-benzodioxathiine] with MolForge

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Related Compounds

(4Z)-3-methylidene-4-prop-2-enylidenecyclohexene
CID 142354681
(3Z,4Z)-3-(2-iodoethylidene)-4-prop-2-enylidenecyclohexene
CID 89170861
(7Z)-8-methylidene-7-prop-2-enylidene-1,2-dihydronaphthalene
CID 143368966
3-ethylidene-4-prop-2-enylideneoxolane
CID 90927536
4-ethylidene-3-prop-2-enylideneoxane
CID 91078972
ethane;(3E,4Z)-4-prop-2-enylidene-3-propylideneoxane
CID 143806870
3-ethoxy-3,4,7,8-tetrahydro-2H-chromene
CID 167482885
4-methylidene-5,6-dihydro-1H-2,3-benzoxazine
CID 167095661
3-methyl-2,3,6,7-tetrahydro-1-benzofuran
CID 89060479
ethane;(5Z,6E)-6-ethylidene-5-prop-2-enylideneoxan-2-one
CID 143243807
ethane;(1Z,2Z)-1-ethylidene-2-prop-2-enylidenecycloheptane
CID 143924638
3,4,5,6,9,10-hexahydrophenanthrene
CID 123501640

Frequently Asked Questions

What is the IUPAC name of ethane;(5Z)-4-methylidene-5-prop-2-enylidenespiro[1,3-dioxa-2λ4-thiacyclohexane-2,2'-7,8-dihydro-4H-1,3,2λ4-benzodioxathiine]?
The IUPAC name of ethane;(5Z)-4-methylidene-5-prop-2-enylidenespiro[1,3-dioxa-2λ4-thiacyclohexane-2,2'-7,8-dihydro-4H-1,3,2λ4-benzodioxathiine] (CID 143885446) is ethane;(5Z)-4-methylidene-5-prop-2-enylidenespiro[1,3-dioxa-2λ4-thiacyclohexane-2,2'-7,8-dihydro-4H-1,3,2λ4-benzodioxathiine].
What is the SMILES notation for ethane;(5Z)-4-methylidene-5-prop-2-enylidenespiro[1,3-dioxa-2λ4-thiacyclohexane-2,2'-7,8-dihydro-4H-1,3,2λ4-benzodioxathiine]?
The canonical SMILES for ethane;(5Z)-4-methylidene-5-prop-2-enylidenespiro[1,3-dioxa-2λ4-thiacyclohexane-2,2'-7,8-dihydro-4H-1,3,2λ4-benzodioxathiine] is C=C/C=C1/COS2(OCC3=C(CCC=C3)O2)OC1=C.CC.
What is the InChIKey of ethane;(5Z)-4-methylidene-5-prop-2-enylidenespiro[1,3-dioxa-2λ4-thiacyclohexane-2,2'-7,8-dihydro-4H-1,3,2λ4-benzodioxathiine]?
The InChIKey is SHDPAKXYOOWRCO-DAMYXMBDSA-N. The full InChI is InChI=1S/C14H16O4S.C2H6/c1-3-6-12-9-15-19(17-11(12)2)16-10-13-7-4-5-8-14(13)18-19;1-2/h3-4,6-7H,1-2,5,8-10H2;1-2H3/b12-6-;.
What are the key properties of ethane;(5Z)-4-methylidene-5-prop-2-enylidenespiro[1,3-dioxa-2λ4-thiacyclohexane-2,2'-7,8-dihydro-4H-1,3,2λ4-benzodioxathiine]?
ethane;(5Z)-4-methylidene-5-prop-2-enylidenespiro[1,3-dioxa-2λ4-thiacyclohexane-2,2'-7,8-dihydro-4H-1,3,2λ4-benzodioxathiine] has a molecular weight of 310.42 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5Z)-4-methylidene-5-prop-2-enylidenespiro[1,3-dioxa-2λ4-thiacyclohexane-2,2'-7,8-dihydro-4H-1,3,2λ4-benzodioxathiine] is sourced from PubChem (CID 143885446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).