(5-ethynylcyclohepta-1,3,6-trien-1-yl)methanethiol

C10H10S — CID 164589440

IUPAC(5-ethynylcyclohepta-1,3,6-trien-1-yl)methanethiol
SMILESC#CC1C=CC=C(CS)C=C1
InChIInChI=1S/C10H10S/c1-2-9-4-3-5-10(8-11)7-6-9/h1,3-7,9,11H,8H2
InChIKeyYQNQBJLZMGQFIJ-UHFFFAOYSA-N
MW162.26 g/mol
LogP2.22
Rot. Bonds1

About (5-ethynylcyclohepta-1,3,6-trien-1-yl)methanethiol

(5-ethynylcyclohepta-1,3,6-trien-1-yl)methanethiol (PubChem CID 164589440) has the molecular formula C10H10S and a molecular weight of 162.26 g/mol. Its IUPAC name is (5-ethynylcyclohepta-1,3,6-trien-1-yl)methanethiol.

Molecular Properties

Compound Name(5-ethynylcyclohepta-1,3,6-trien-1-yl)methanethiol
PubChem CID164589440
Molecular FormulaC10H10S
Molecular Weight162.26 g/mol
Exact Mass162.05
IUPAC Name(5-ethynylcyclohepta-1,3,6-trien-1-yl)methanethiol
SMILESC#CC1C=CC=C(CS)C=C1
InChIInChI=1S/C10H10S/c1-2-9-4-3-5-10(8-11)7-6-9/h1,3-7,9,11H,8H2
InChIKeyYQNQBJLZMGQFIJ-UHFFFAOYSA-N
XLogP2.22
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminoethyl)cyclohepta-2,4,6-triene-1-carbonitrile
CID 175632079
but-3-ynylcyclooctatetraene
CID 91525472
[4-(hydroxymethyl)cyclohepta-2,4,6-trien-1-yl]methanol
CID 144663501
11-prop-2-ynylbenzo[b][1]benzazepine
CID 139083428
2,6-difluorocyclohexa-2,4-dien-1-ol
CID 173042954
[3-[1-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]cyclopenta-1,4-dien-1-yl]methanethiol
CID 166805601
[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methanethiol
CID 89228535
calcium;hydride;4-propylcyclohepta-2,4,6-triene-1-carbaldehyde
CID 174715871
(5-ethynylcyclopenta-1,3-dien-1-yl)benzene
CID 172765009
4-ethylcyclohepta-2,4,6-triene-1,2-diol
CID 142096051
2-amino-2-methyl-3-[4-(sulfanylmethyl)cyclohexa-2,4-dien-1-yl]propanoic acid
CID 123849357
acetylene;ethane;7-methyl-3-[(3Z,5Z)-5-methylhepta-3,5-dienyl]cyclohepta-1,3,5-triene
CID 142246043

Frequently Asked Questions

What is the IUPAC name of (5-ethynylcyclohepta-1,3,6-trien-1-yl)methanethiol?
The IUPAC name of (5-ethynylcyclohepta-1,3,6-trien-1-yl)methanethiol (CID 164589440) is (5-ethynylcyclohepta-1,3,6-trien-1-yl)methanethiol.
What is the SMILES notation for (5-ethynylcyclohepta-1,3,6-trien-1-yl)methanethiol?
The canonical SMILES for (5-ethynylcyclohepta-1,3,6-trien-1-yl)methanethiol is C#CC1C=CC=C(CS)C=C1.
What is the InChIKey of (5-ethynylcyclohepta-1,3,6-trien-1-yl)methanethiol?
The InChIKey is YQNQBJLZMGQFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10S/c1-2-9-4-3-5-10(8-11)7-6-9/h1,3-7,9,11H,8H2.
What are the key properties of (5-ethynylcyclohepta-1,3,6-trien-1-yl)methanethiol?
(5-ethynylcyclohepta-1,3,6-trien-1-yl)methanethiol has a molecular weight of 162.26 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethynylcyclohepta-1,3,6-trien-1-yl)methanethiol is sourced from PubChem (CID 164589440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).