(2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone

C16H22ClNOS — CID 107030651

IUPAC(2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2cc(S)ccc2Cl)CC1
InChIInChI=1S/C16H22ClNOS/c1-2-4-12-5-3-9-18(10-8-12)16(19)14-11-13(20)6-7-15(14)17/h6-7,11-12,20H,2-5,8-10H2,1H3
InChIKeyLFBMICRJGSENQS-UHFFFAOYSA-N
MW311.88 g/mol
LogP4.67
Rot. Bonds3

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

(2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone (PubChem CID 107030651) has the molecular formula C16H22ClNOS and a molecular weight of 311.88 g/mol. Its IUPAC name is (2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone
PubChem CID107030651
Molecular FormulaC16H22ClNOS
Molecular Weight311.88 g/mol
Exact Mass311.11
IUPAC Name(2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2cc(S)ccc2Cl)CC1
InChIInChI=1S/C16H22ClNOS/c1-2-4-12-5-3-9-18(10-8-12)16(19)14-11-13(20)6-7-15(14)17/h6-7,11-12,20H,2-5,8-10H2,1H3
InChIKeyLFBMICRJGSENQS-UHFFFAOYSA-N
XLogP4.67
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 54.67
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

(5-amino-2,3-dichlorophenyl)-(4-propylazepan-1-yl)methanone
CID 107185271
2-[1-(2-chloro-5-sulfanylbenzoyl)piperidin-4-yl]acetamide
CID 107026185
(4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone
CID 107027866
(3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 115930560
(2-hydroxy-5-methylphenyl)-(4-propylazepan-1-yl)methanone
CID 62079849
(3-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 142181487
(2-chloro-5-sulfanylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 107024550
(3-bromo-5-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 107952466
(2-chloro-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107029313
(2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107034172
(2-chloro-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 107024682
2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79322507

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone?
The IUPAC name of (2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone (CID 107030651) is (2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone.
What is the SMILES notation for (2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone?
The canonical SMILES for (2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone is CCCC1CCCN(C(=O)c2cc(S)ccc2Cl)CC1.
What is the InChIKey of (2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone?
The InChIKey is LFBMICRJGSENQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNOS/c1-2-4-12-5-3-9-18(10-8-12)16(19)14-11-13(20)6-7-15(14)17/h6-7,11-12,20H,2-5,8-10H2,1H3.
What are the key properties of (2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone?
(2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone has a molecular weight of 311.88 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone is sourced from PubChem (CID 107030651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).