(3-chlorothiophen-2-yl)-(1-hydroxycycloheptyl)methanone

C12H15ClO2S — CID 107359487

IUPAC(3-chlorothiophen-2-yl)-(1-hydroxycycloheptyl)methanone
SMILESO=C(c1sccc1Cl)C1(O)CCCCCC1
InChIInChI=1S/C12H15ClO2S/c13-9-5-8-16-10(9)11(14)12(15)6-3-1-2-4-7-12/h5,8,15H,1-4,6-7H2
InChIKeyONJXAXSFSYCNAE-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.67
Rot. Bonds2

About (3-chlorothiophen-2-yl)-(1-hydroxycycloheptyl)methanone

(3-chlorothiophen-2-yl)-(1-hydroxycycloheptyl)methanone (PubChem CID 107359487) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is (3-chlorothiophen-2-yl)-(1-hydroxycycloheptyl)methanone.

Molecular Properties

Compound Name(3-chlorothiophen-2-yl)-(1-hydroxycycloheptyl)methanone
PubChem CID107359487
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Name(3-chlorothiophen-2-yl)-(1-hydroxycycloheptyl)methanone
SMILESO=C(c1sccc1Cl)C1(O)CCCCCC1
InChIInChI=1S/C12H15ClO2S/c13-9-5-8-16-10(9)11(14)12(15)6-3-1-2-4-7-12/h5,8,15H,1-4,6-7H2
InChIKeyONJXAXSFSYCNAE-UHFFFAOYSA-N
XLogP3.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromothiophen-2-yl)-(1-hydroxycyclohexyl)methanone
CID 103449752
1-(3-chlorothiophen-2-yl)cycloheptan-1-ol
CID 107358955
[1-(4-aminophenyl)cyclopropyl]-(3-chlorothiophen-2-yl)methanone
CID 107361566
(2-chloro-5-fluorophenyl)-(1-hydroxycyclohexyl)methanone
CID 103449806
(4-chlorophenyl)-(1-hydroxycyclopentyl)methanone
CID 20523462
(3-chlorothiophen-2-yl)-cyclopentylmethanone
CID 80530065
(3-chlorothiophen-2-yl)-(2,2-dimethylcyclopentyl)methanone
CID 107176625
3-chloro-N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]thiophene-2-carboxamide
CID 125444851
1-(3-chlorothiophen-2-yl)-2-cycloheptylethanone
CID 114457393
(2-chloro-5-fluorophenyl)-(1-hydroxycyclopentyl)methanone
CID 103447915
3-chloro-N-(2-chloroethyl)-N-cyclopropylthiophene-2-carboxamide
CID 80641189
1-(3-chlorothiophen-2-yl)-2,2-difluoropropan-1-one
CID 130626646

Frequently Asked Questions

What is the IUPAC name of (3-chlorothiophen-2-yl)-(1-hydroxycycloheptyl)methanone?
The IUPAC name of (3-chlorothiophen-2-yl)-(1-hydroxycycloheptyl)methanone (CID 107359487) is (3-chlorothiophen-2-yl)-(1-hydroxycycloheptyl)methanone.
What is the SMILES notation for (3-chlorothiophen-2-yl)-(1-hydroxycycloheptyl)methanone?
The canonical SMILES for (3-chlorothiophen-2-yl)-(1-hydroxycycloheptyl)methanone is O=C(c1sccc1Cl)C1(O)CCCCCC1.
What is the InChIKey of (3-chlorothiophen-2-yl)-(1-hydroxycycloheptyl)methanone?
The InChIKey is ONJXAXSFSYCNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c13-9-5-8-16-10(9)11(14)12(15)6-3-1-2-4-7-12/h5,8,15H,1-4,6-7H2.
What are the key properties of (3-chlorothiophen-2-yl)-(1-hydroxycycloheptyl)methanone?
(3-chlorothiophen-2-yl)-(1-hydroxycycloheptyl)methanone has a molecular weight of 258.77 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorothiophen-2-yl)-(1-hydroxycycloheptyl)methanone is sourced from PubChem (CID 107359487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).