6-chloro-8-(2-propan-2-yloxyethylsulfanylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine

C15H21ClO3S — CID 78849205

IUPAC6-chloro-8-(2-propan-2-yloxyethylsulfanylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC(C)OCCSCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C15H21ClO3S/c1-11(2)17-6-7-20-10-12-8-13(16)15-14(9-12)18-4-3-5-19-15/h8-9,11H,3-7,10H2,1-2H3
InChIKeyUXWBEWCTCJOIGP-UHFFFAOYSA-N
MW316.85 g/mol
LogP4.16
Rot. Bonds6

About 6-chloro-8-(2-propan-2-yloxyethylsulfanylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine

6-chloro-8-(2-propan-2-yloxyethylsulfanylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 78849205) has the molecular formula C15H21ClO3S and a molecular weight of 316.85 g/mol. Its IUPAC name is 6-chloro-8-(2-propan-2-yloxyethylsulfanylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name6-chloro-8-(2-propan-2-yloxyethylsulfanylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID78849205
Molecular FormulaC15H21ClO3S
Molecular Weight316.85 g/mol
Exact Mass316.09
IUPAC Name6-chloro-8-(2-propan-2-yloxyethylsulfanylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC(C)OCCSCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C15H21ClO3S/c1-11(2)17-6-7-20-10-12-8-13(16)15-14(9-12)18-4-3-5-19-15/h8-9,11H,3-7,10H2,1-2H3
InChIKeyUXWBEWCTCJOIGP-UHFFFAOYSA-N
XLogP4.16
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethanol
CID 43417029
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide
CID 8970109
2-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethyl]pyridine
CID 78860421
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine
CID 43217160
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid
CID 93303357
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanamine
CID 43143769
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methoxypropan-1-amine
CID 43217148
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile
CID 84789371
5-chloro-7-(oxan-2-ylmethylsulfanylmethyl)-2,3-dihydro-1,4-benzodioxine
CID 112815278
ethyl 2-amino-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoate
CID 62962393
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
CID 120511120
5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9418035

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(2-propan-2-yloxyethylsulfanylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 6-chloro-8-(2-propan-2-yloxyethylsulfanylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 78849205) is 6-chloro-8-(2-propan-2-yloxyethylsulfanylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 6-chloro-8-(2-propan-2-yloxyethylsulfanylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 6-chloro-8-(2-propan-2-yloxyethylsulfanylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine is CC(C)OCCSCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 6-chloro-8-(2-propan-2-yloxyethylsulfanylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is UXWBEWCTCJOIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3S/c1-11(2)17-6-7-20-10-12-8-13(16)15-14(9-12)18-4-3-5-19-15/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 6-chloro-8-(2-propan-2-yloxyethylsulfanylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
6-chloro-8-(2-propan-2-yloxyethylsulfanylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 316.85 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(2-propan-2-yloxyethylsulfanylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 78849205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).