3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol

C16H25NO3S — CID 66137331

IUPAC3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol
SMILESCNC(CSC(C)CCO)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO3S/c1-12(6-7-18)21-11-14(17-2)13-4-5-15-16(10-13)20-9-3-8-19-15/h4-5,10,12,14,17-18H,3,6-9,11H2,1-2H3
InChIKeyYIHDVKFWEFSKFY-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.61
Rot. Bonds7

About 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol

3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol (PubChem CID 66137331) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol
PubChem CID66137331
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol
SMILESCNC(CSC(C)CCO)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO3S/c1-12(6-7-18)21-11-14(17-2)13-4-5-15-16(10-13)20-9-3-8-19-15/h4-5,10,12,14,17-18H,3,6-9,11H2,1-2H3
InChIKeyYIHDVKFWEFSKFY-UHFFFAOYSA-N
XLogP2.61
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol with MolForge

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Related Compounds

(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 64813643
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethyl]sulfanylbutan-2-ol
CID 107772503
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116952587
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol
CID 61048603
3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol
CID 83176796
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine
CID 43482082
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-N-methylethane-1,2-diamine
CID 116950300
2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
CID 64613831
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol
CID 103786472
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5,5-trifluoro-N-methylpentan-1-amine
CID 105023810

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol?
The IUPAC name of 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol (CID 66137331) is 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol.
What is the SMILES notation for 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol?
The canonical SMILES for 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol is CNC(CSC(C)CCO)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol?
The InChIKey is YIHDVKFWEFSKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-12(6-7-18)21-11-14(17-2)13-4-5-15-16(10-13)20-9-3-8-19-15/h4-5,10,12,14,17-18H,3,6-9,11H2,1-2H3.
What are the key properties of 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol?
3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol has a molecular weight of 311.45 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol is sourced from PubChem (CID 66137331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).