(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol

C15H15ClO3S — CID 65099963

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol
SMILESCc1cc(C(O)c2cc(Cl)c3c(c2)OCCCO3)cs1
InChIInChI=1S/C15H15ClO3S/c1-9-5-11(8-20-9)14(17)10-6-12(16)15-13(7-10)18-3-2-4-19-15/h5-8,14,17H,2-4H2,1H3
InChIKeyHTLZNOJLLNUPQE-UHFFFAOYSA-N
MW310.80 g/mol
LogP3.95
Rot. Bonds2

About (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol (PubChem CID 65099963) has the molecular formula C15H15ClO3S and a molecular weight of 310.80 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol
PubChem CID65099963
Molecular FormulaC15H15ClO3S
Molecular Weight310.80 g/mol
Exact Mass310.04
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol
SMILESCc1cc(C(O)c2cc(Cl)c3c(c2)OCCCO3)cs1
InChIInChI=1S/C15H15ClO3S/c1-9-5-11(8-20-9)14(17)10-6-12(16)15-13(7-10)18-3-2-4-19-15/h5-8,14,17H,2-4H2,1H3
InChIKeyHTLZNOJLLNUPQE-UHFFFAOYSA-N
XLogP3.95
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridinyl)methanol
CID 63893331
2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 66038821
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-chlorophenyl)methanol
CID 63894855
(3,5-dichlorophenyl)-(5-methylthiophen-3-yl)methanol
CID 65099738
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylimidazol-2-yl)methanol
CID 63975992
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine
CID 61330663
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol
CID 83158621
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)hexan-1-ol
CID 65151139
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol
CID 63895621
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol
CID 65150505
5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol
CID 81422475
2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 60795333

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol (CID 65099963) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol is Cc1cc(C(O)c2cc(Cl)c3c(c2)OCCCO3)cs1.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol?
The InChIKey is HTLZNOJLLNUPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO3S/c1-9-5-11(8-20-9)14(17)10-6-12(16)15-13(7-10)18-3-2-4-19-15/h5-8,14,17H,2-4H2,1H3.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol has a molecular weight of 310.80 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol is sourced from PubChem (CID 65099963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).