(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-thiophen-2-ylmethanol

C14H13ClO3S — CID 61081382

IUPAC(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-thiophen-2-ylmethanol
SMILESOC(c1cccs1)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C14H13ClO3S/c15-10-8-12-11(17-4-2-5-18-12)7-9(10)14(16)13-3-1-6-19-13/h1,3,6-8,14,16H,2,4-5H2
InChIKeyOKLCIQCSNBMVAL-UHFFFAOYSA-N
MW296.77 g/mol
LogP3.64
Rot. Bonds2

About (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-thiophen-2-ylmethanol

(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-thiophen-2-ylmethanol (PubChem CID 61081382) has the molecular formula C14H13ClO3S and a molecular weight of 296.77 g/mol. Its IUPAC name is (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-thiophen-2-ylmethanol.

Molecular Properties

Compound Name(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-thiophen-2-ylmethanol
PubChem CID61081382
Molecular FormulaC14H13ClO3S
Molecular Weight296.77 g/mol
Exact Mass296.03
IUPAC Name(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-thiophen-2-ylmethanol
SMILESOC(c1cccs1)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C14H13ClO3S/c15-10-8-12-11(17-4-2-5-18-12)7-9(10)14(16)13-3-1-6-19-13/h1,3,6-8,14,16H,2,4-5H2
InChIKeyOKLCIQCSNBMVAL-UHFFFAOYSA-N
XLogP3.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol
CID 61081975
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-chlorothiophen-2-yl)methanol
CID 62276704
(3-bromophenyl)-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanol
CID 61080813
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
(5-bromothiophen-3-yl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 107964192
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
CID 80644609
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dichlorothiophen-3-yl)methanol
CID 107964190
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide
CID 17400862
5-chloro-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 82174566
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(furan-3-yl)methanol
CID 61081789
(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 82759401
7-chloro-8-[chloro-(2-iodophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63432946

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-thiophen-2-ylmethanol?
The IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-thiophen-2-ylmethanol (CID 61081382) is (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-thiophen-2-ylmethanol.
What is the SMILES notation for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-thiophen-2-ylmethanol?
The canonical SMILES for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-thiophen-2-ylmethanol is OC(c1cccs1)c1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-thiophen-2-ylmethanol?
The InChIKey is OKLCIQCSNBMVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO3S/c15-10-8-12-11(17-4-2-5-18-12)7-9(10)14(16)13-3-1-6-19-13/h1,3,6-8,14,16H,2,4-5H2.
What are the key properties of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-thiophen-2-ylmethanol?
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-thiophen-2-ylmethanol has a molecular weight of 296.77 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-thiophen-2-ylmethanol is sourced from PubChem (CID 61081382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).