[1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol

C14H19NO4S — CID 102703848

IUPAC[1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol
SMILESCOc1ccc([N+](=O)[O-])c(OCC2(CS)CCCC2)c1
InChIInChI=1S/C14H19NO4S/c1-18-11-4-5-12(15(16)17)13(8-11)19-9-14(10-20)6-2-3-7-14/h4-5,8,20H,2-3,6-7,9-10H2,1H3
InChIKeyLYLYEOVNRIQMAC-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.47
Rot. Bonds6

About [1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol

[1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol (PubChem CID 102703848) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is [1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol.

Molecular Properties

Compound Name[1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol
PubChem CID102703848
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name[1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol
SMILESCOc1ccc([N+](=O)[O-])c(OCC2(CS)CCCC2)c1
InChIInChI=1S/C14H19NO4S/c1-18-11-4-5-12(15(16)17)13(8-11)19-9-14(10-20)6-2-3-7-14/h4-5,8,20H,2-3,6-7,9-10H2,1H3
InChIKeyLYLYEOVNRIQMAC-UHFFFAOYSA-N
XLogP3.47
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene
CID 65001287
[1-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]cyclohexyl]methanethiol
CID 114418331
1-[(4-methoxy-2-nitrophenoxy)methyl]cyclohexan-1-amine
CID 64572751
2-(cyclopropylmethoxy)-4-methoxy-1-nitrobenzene
CID 140975291
2-(2-bromoethoxy)-4-methoxy-1-nitrobenzene
CID 102702616
4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene
CID 103201590
2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetic acid
CID 65496144
2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
CID 65494076
4-methoxy-1-nitro-2-prop-2-ynoxybenzene
CID 102703166
ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene
CID 143133344
2-(5-methoxy-2-nitrophenoxy)acetic acid
CID 91683018
1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane
CID 65010311

Frequently Asked Questions

What is the IUPAC name of [1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol?
The IUPAC name of [1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol (CID 102703848) is [1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol.
What is the SMILES notation for [1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol?
The canonical SMILES for [1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol is COc1ccc([N+](=O)[O-])c(OCC2(CS)CCCC2)c1.
What is the InChIKey of [1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol?
The InChIKey is LYLYEOVNRIQMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-18-11-4-5-12(15(16)17)13(8-11)19-9-14(10-20)6-2-3-7-14/h4-5,8,20H,2-3,6-7,9-10H2,1H3.
What are the key properties of [1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol?
[1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol has a molecular weight of 297.38 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol is sourced from PubChem (CID 102703848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).