(4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone

C16H22ClNOS — CID 107027866

IUPAC(4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone
SMILESCC(C)(C)C1CCN(C(=O)c2cc(S)ccc2Cl)CC1
InChIInChI=1S/C16H22ClNOS/c1-16(2,3)11-6-8-18(9-7-11)15(19)13-10-12(20)4-5-14(13)17/h4-5,10-11,20H,6-9H2,1-3H3
InChIKeyCATMUNDHOFZILP-UHFFFAOYSA-N
MW311.88 g/mol
LogP4.53
Rot. Bonds1

About (4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone

(4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone (PubChem CID 107027866) has the molecular formula C16H22ClNOS and a molecular weight of 311.88 g/mol. Its IUPAC name is (4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone.

Molecular Properties

Compound Name(4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone
PubChem CID107027866
Molecular FormulaC16H22ClNOS
Molecular Weight311.88 g/mol
Exact Mass311.11
IUPAC Name(4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone
SMILESCC(C)(C)C1CCN(C(=O)c2cc(S)ccc2Cl)CC1
InChIInChI=1S/C16H22ClNOS/c1-16(2,3)11-6-8-18(9-7-11)15(19)13-10-12(20)4-5-14(13)17/h4-5,10-11,20H,6-9H2,1-3H3
InChIKeyCATMUNDHOFZILP-UHFFFAOYSA-N
XLogP4.53
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 107024682
(2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone
CID 107030651
(2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone
CID 107023902
2-[1-(2-chloro-5-sulfanylbenzoyl)piperidin-4-yl]acetamide
CID 107026185
(2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107034172
(2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 107023233
1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide
CID 114082529
(2-chloro-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107029313
(2-chloro-5-sulfanylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 107029368
(2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 107030694
(2-chloro-5-sulfanylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 107024550
(4-tert-butylpiperidin-1-yl)-(2,3-dihydroxyphenyl)methanone
CID 114344264

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone?
The IUPAC name of (4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone (CID 107027866) is (4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone.
What is the SMILES notation for (4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone?
The canonical SMILES for (4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone is CC(C)(C)C1CCN(C(=O)c2cc(S)ccc2Cl)CC1.
What is the InChIKey of (4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone?
The InChIKey is CATMUNDHOFZILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNOS/c1-16(2,3)11-6-8-18(9-7-11)15(19)13-10-12(20)4-5-14(13)17/h4-5,10-11,20H,6-9H2,1-3H3.
What are the key properties of (4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone?
(4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone has a molecular weight of 311.88 g/mol, XLogP of 4.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone is sourced from PubChem (CID 107027866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).