(2,2-dimethyl-3,4-dihydrochromen-4-yl)methanethiol

C12H16OS — CID 166881914

IUPAC(2,2-dimethyl-3,4-dihydrochromen-4-yl)methanethiol
SMILESCC1(C)CC(CS)c2ccccc2O1
InChIInChI=1S/C12H16OS/c1-12(2)7-9(8-14)10-5-3-4-6-11(10)13-12/h3-6,9,14H,7-8H2,1-2H3
InChIKeyJHFDFOJEUKKSQA-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.26
Rot. Bonds1

About (2,2-dimethyl-3,4-dihydrochromen-4-yl)methanethiol

(2,2-dimethyl-3,4-dihydrochromen-4-yl)methanethiol (PubChem CID 166881914) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is (2,2-dimethyl-3,4-dihydrochromen-4-yl)methanethiol.

Molecular Properties

Compound Name(2,2-dimethyl-3,4-dihydrochromen-4-yl)methanethiol
PubChem CID166881914
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name(2,2-dimethyl-3,4-dihydrochromen-4-yl)methanethiol
SMILESCC1(C)CC(CS)c2ccccc2O1
InChIInChI=1S/C12H16OS/c1-12(2)7-9(8-14)10-5-3-4-6-11(10)13-12/h3-6,9,14H,7-8H2,1-2H3
InChIKeyJHFDFOJEUKKSQA-UHFFFAOYSA-N
XLogP3.26
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3,4-dihydrochromen-4-yl)methanethiol?
The IUPAC name of (2,2-dimethyl-3,4-dihydrochromen-4-yl)methanethiol (CID 166881914) is (2,2-dimethyl-3,4-dihydrochromen-4-yl)methanethiol.
What is the SMILES notation for (2,2-dimethyl-3,4-dihydrochromen-4-yl)methanethiol?
The canonical SMILES for (2,2-dimethyl-3,4-dihydrochromen-4-yl)methanethiol is CC1(C)CC(CS)c2ccccc2O1.
What is the InChIKey of (2,2-dimethyl-3,4-dihydrochromen-4-yl)methanethiol?
The InChIKey is JHFDFOJEUKKSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-12(2)7-9(8-14)10-5-3-4-6-11(10)13-12/h3-6,9,14H,7-8H2,1-2H3.
What are the key properties of (2,2-dimethyl-3,4-dihydrochromen-4-yl)methanethiol?
(2,2-dimethyl-3,4-dihydrochromen-4-yl)methanethiol has a molecular weight of 208.33 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3,4-dihydrochromen-4-yl)methanethiol is sourced from PubChem (CID 166881914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).