(6-methoxynaphthalen-1-yl)methanethiol

C12H12OS — CID 45117105

IUPAC(6-methoxynaphthalen-1-yl)methanethiol
SMILESCOc1ccc2c(CS)cccc2c1
InChIInChI=1S/C12H12OS/c1-13-11-5-6-12-9(7-11)3-2-4-10(12)8-14/h2-7,14H,8H2,1H3
InChIKeyXEUIOXICQNEMJP-UHFFFAOYSA-N
MW204.29 g/mol
LogP3.28
Rot. Bonds2

About (6-methoxynaphthalen-1-yl)methanethiol

(6-methoxynaphthalen-1-yl)methanethiol (PubChem CID 45117105) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is (6-methoxynaphthalen-1-yl)methanethiol.

Molecular Properties

Compound Name(6-methoxynaphthalen-1-yl)methanethiol
PubChem CID45117105
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name(6-methoxynaphthalen-1-yl)methanethiol
SMILESCOc1ccc2c(CS)cccc2c1
InChIInChI=1S/C12H12OS/c1-13-11-5-6-12-9(7-11)3-2-4-10(12)8-14/h2-7,14H,8H2,1H3
InChIKeyXEUIOXICQNEMJP-UHFFFAOYSA-N
XLogP3.28
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 53.28
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-(6-methoxynaphthalen-1-yl)acetic acid
CID 10398394
1-(3-bromopropyl)-6-methoxynaphthalene
CID 11514645
4-(6-methoxynaphthalen-1-yl)butane-1,3-diamine
CID 57131383
7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039
6-methoxy-N-methylnaphthalen-1-amine
CID 15933755
(6-methoxynaphthalen-2-yl)methanethiol
CID 79884829
1,3-dimethoxybenzene;1,4-dimethoxybenzene
CID 91359455
1-[4-(6-methoxynaphthalen-1-yl)butyl]-4,4-dimethylpiperidine
CID 11493574
butyl-tris(6-methoxynaphthalen-1-yl)boranuide
CID 139884581
2-(7-methoxynaphthalen-1-yl)-N-methylethanamine
CID 10104723
1-[4-(6-methoxynaphthalen-1-yl)butyl]-4-methylpiperidine;hydrochloride
CID 11674649
phenanthren-1-ylmethanethiol
CID 57464699

Frequently Asked Questions

What is the IUPAC name of (6-methoxynaphthalen-1-yl)methanethiol?
The IUPAC name of (6-methoxynaphthalen-1-yl)methanethiol (CID 45117105) is (6-methoxynaphthalen-1-yl)methanethiol.
What is the SMILES notation for (6-methoxynaphthalen-1-yl)methanethiol?
The canonical SMILES for (6-methoxynaphthalen-1-yl)methanethiol is COc1ccc2c(CS)cccc2c1.
What is the InChIKey of (6-methoxynaphthalen-1-yl)methanethiol?
The InChIKey is XEUIOXICQNEMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-13-11-5-6-12-9(7-11)3-2-4-10(12)8-14/h2-7,14H,8H2,1H3.
What are the key properties of (6-methoxynaphthalen-1-yl)methanethiol?
(6-methoxynaphthalen-1-yl)methanethiol has a molecular weight of 204.29 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxynaphthalen-1-yl)methanethiol is sourced from PubChem (CID 45117105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).